diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
new file mode 100644
index 0000000..8e165ba
--- /dev/null
+++ b/.github/workflows/release.yml
@@ -0,0 +1,49 @@
+name: release
+
+on:
+  push:
+    tags:
+      - v[0-9]*-[0-9]*
+
+env:
+  SKF_SET_NAME: "${{ github.event.repository.name }}"
+
+jobs:
+
+  skf-archive:
+
+    runs-on: ubuntu-latest
+
+    steps:
+
+    - name: Checkout sk set
+      uses: actions/checkout@v4
+
+    - name: Get version number
+      run: |
+        GIT_TAG=$(git describe --tags --match 'v[0-9]*-[0-9]*')
+        SKF_SET_VERSION=${GIT_TAG#v}"
+        echo "SKF_SET_VERSION=${SKF_SET_VERSION} >> ${GITHUB_ENV}
+        echo "ARCHIVE_NAME=${SKF_SET_NAME}-${SKF_SET_VERSION}" >> ${GITHUB_ENV}
+
+    - name: Create archive
+      run: |
+        mkdir -p _build/${ARCHIVE_NAME}
+        cp $(find . -maxdepth 1 -not -type 'd') _build/${ARCHIVE_NAME}
+        cp skfiles/*.skf _build/${ARCHIVE_NAME}
+        tar -C _build -c -v -J -f ${ARCHIVE_NAME}.tar.xz ${ARCHIVE_NAME}
+        mkdir -p _build/${ARCHIVE_NAME}-extras
+        cp -r extras/* _build/${ARCHIVE_NAME}-extras
+        tar -C _build -c -v -J -f ${ARCHIVE_NAME}-extras.tar.xz ${ARCHIVE_NAME}-extras
+
+    - name: Create release
+      uses: softprops/action-gh-release@v2
+      with:
+        name: ${{ env.ARCHIVE_NAME }}
+        preserve_order: True
+        files: |
+          ${{ env.ARCHIVE_NAME }}.tar.xz
+          ${{ env.ARCHIVE_NAME }}-extras.tar.xz
+        body_path: RELEASE.md
+
+
diff --git a/CHANGELOG.md b/CHANGELOG.md
new file mode 100644
index 0000000..5c50f87
--- /dev/null
+++ b/CHANGELOG.md
@@ -0,0 +1,5 @@
+# Changelog
+
+## ob2-1-1
+
+First public release under CC-BY-SA license
diff --git a/LICENSE b/LICENSE
new file mode 100644
index 0000000..fd662a7
--- /dev/null
+++ b/LICENSE
@@ -0,0 +1,428 @@
+Attribution-ShareAlike 4.0 International
+
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+
diff --git a/README b/README
new file mode 100644
index 0000000..82b91f3
--- /dev/null
+++ b/README
@@ -0,0 +1,37 @@
+======================================================================
+ob2-1-1
+======================================================================
+
+(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
+All rights reserved
+
+This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
+International License. To view a copy of this license, consult the LICENSE file
+or visit http://creativecommons.org/licenses/by-sa/4.0/ .
+
+NOTE: The rights holder(s) for this work explicitly require that the attribution
+conditions of this license are enforced. Use in part or in whole of this data is
+permitted only under the condition that the scientific background of the
+Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
+required references are specified in this file and must be included in resulting
+works.
+
+
+Description
+===========
+
+This set of parameters is part of the Parametrization for Organic and Biological
+Molecules (OB2) has been specifically designed for Long-range Corrected Density
+Functional Tight Binding (LC-DFTB2).  Comprehensive benchmark tests for C-H-N-O
+can be found in J. Chem. Theory Comput., 2018, 14 (1), pp 115–12. Please also
+consult the paper for the details and use cases of the various sets (base,
+shift, split).
+
+The elements should be used with following maximal angular momenta:
+
+H:s, C: p, N: p, O: p
+
+
+PUBLICATIONS TO BE CITED
+[JCTC2018]   J. Chem. Theory Comput., 2018, 14 (1), pp 115–12, 
+             DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
diff --git a/RELEASE.md b/RELEASE.md
new file mode 100644
index 0000000..928276d
--- /dev/null
+++ b/RELEASE.md
@@ -0,0 +1,12 @@
+# Parameter set ob2-1-1
+
+Density Functional Tight Binding (DFTB) parameter set providing long range corrected parameterization for biological and organic molecules.
+
+Before applying it in your work, **consult the [README](README) file to ensure correct usage**.
+
+
+## License Information
+
+The parameter set is distributed under the [Creative Commons Attribution-ShareAlike 4.0 International (CC-BY-SA)](LICENSE) license.
+
+**Important Note:** The creators of this work require that you **adhere to the attribution requirements** specified by this license. If you use this data, either in part or in full, in any research or publication, you must properly cite the scientific references associated with this material. **The necessary citations are listed in the [README](README) file and must be included in all resulting publications.**
diff --git a/extras/spinw.txt b/extras/spinw.txt
new file mode 100644
index 0000000..280be1f
--- /dev/null
+++ b/extras/spinw.txt
@@ -0,0 +1,15 @@
+H:
+   -0.07925
+C:
+   -0.04559   -0.02930
+   -0.02930   -0.02755
+N:
+   -0.04687   -0.03170
+   -0.03165   -0.03072
+O:
+   -0.04782   -0.03335
+   -0.03335   -0.03307
+S:
+   -0.03533   -0.02130   0.00000
+   -0.02135   -0.01921   0.00000
+    0.00000    0.00000  -0.15488
diff --git a/skfiles/base/C-C.skf b/skfiles/base/C-C.skf
new file mode 100644
index 0000000..96cdb0d
--- /dev/null
+++ b/skfiles/base/C-C.skf
@@ -0,0 +1,665 @@
+0.020000 519
+   0.000000000000E+00  -1.688259649380E-01  -6.176701816496E-01   0.000000000000E+00   0.000000000000E+00   3.493750334509E-01   3.493750334509E-01   0.000000000000E+00   2.000000000000E+00   2.000000000000E+00
+   1.201000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+ 3.05000   3.10000     8.316535118514934e-04  -2.045937386683404e-02   9.120416396647255e-02  -1.503434588563964e-01 
+ 3.10000   3.15000     1.790229606891958e-05  -1.246653341160973e-02   6.865264513801296e-02  -1.299156360845903e-01 
+ 3.15000   3.20000    -4.500322161771070e-04  -6.575636168442875e-03   4.916529972532448e-02  -1.094901334006167e-01 
+ 3.20000   3.25000    -6.695870419610173e-04  -2.480282196415035e-03   3.274177971523189e-02  -8.905597203344333e-02 
+ 3.25000   3.30000    -7.228786989978697e-04   1.259759848573223e-04   1.938338391021543e-02  -6.865412532073895e-02 
+ 3.30000   3.35000    -6.767032056445577e-04   1.549408435973320e-03   9.085265112104630e-03  -4.813167866411195e-02 
+ 3.35000   3.40000    -5.825360808986435e-04   2.096947357202945e-03   1.865513312487798e-03  -2.805931712432335e-02 
+ 3.40000   3.45000    -4.765323443978176e-04   2.073053810019300e-03  -2.343384256160689e-03  -6.285033581355727e-03 
+ 3.45000   3.50000    -3.795237437349232e-04   1.791577632543062e-03  -3.286139293364053e-03   3.503094812496126e-03 
+ 3.50000   3.55000    -2.977223234896185e-04   1.489236914300378e-03  -2.760675071489636e-03   1.966789523909610e-03 
+ 3.55000   3.60000    -2.299163167628352e-04   1.227920328580738e-03  -2.465656642903195e-03   2.193308700189931e-03 
+ 3.60000   3.65000    -1.744102783535323e-04   9.978044795418415e-04  -2.136660337874704e-03   1.947480481557204e-03 
+ 3.65000   3.70000    -1.296182701609325e-04   7.987445493660508e-04  -1.844538265641124e-03   1.828217377707487e-03 
+ 3.70000   3.75000    -9.406386118451919e-05   6.280023531347437e-04  -1.570305658985000e-03   1.675041209641015e-03 
+ 3.75000   3.80000    -6.638012752403946e-05   4.835345963085518e-04  -1.319049477538848e-03   1.530952183659703e-03 
+ 3.80000   3.85000    -4.530965237950160e-05   3.631117899321151e-04  -1.089406649989894e-03   1.384427653552059e-03 
+ 3.85000   3.90000    -2.970452605117650e-05   2.645543323347657e-04  -8.817425019570838e-04   1.238557997861726e-03 
+ 3.90000   3.95000    -1.852634593959824e-05   1.856692671230205e-04  -6.959588022778255e-04   1.092504348636783e-03 
+ 3.95000   4.00000    -1.084621654556215e-05   1.242671695100135e-04  -5.320831499823072e-04   9.465317991261993e-04 
+ 4.00000   4.05000    -5.844749470126483e-06   7.815784300522944e-05  -3.901033801133778e-04   8.004188442965312e-04 
+ 4.05000   4.10000    -2.812063414611398e-06   4.515064632611574e-05  -2.700405534688986e-04   6.547864110209955e-04 
+ 4.10000   4.15000    -1.147784180600237e-06   2.305748906188340e-05  -1.718225918157496e-04   5.073722968654246e-04 
+ 4.15000   4.20000    -3.610446699372561e-07   9.680522106798993e-06  -9.571674728593482e-05   3.666043846542156e-04 
+ 4.20000   4.25000    -7.048488473036709e-08   2.858380263112141e-06  -4.072608958780268e-05   2.010333455595364e-04 
+ 4.25000   4.29913    -4.251927349324756e-09   2.935213960283992e-07  -1.057108775387233e-05   2.744221867575464e-04  -4.284314461253604e-03   2.712904906785769e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Md5sum>8a2588bb7435107fe2b1e4fe28ac8538</Md5sum>
+    <Svn_Id>$Id: C-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/C-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-H.skf">
+           <Element1>C</Element1>
+           <Element2>H</Element2>
+           <Md5sum>13413e20dd3926a8c5b75aa312b872e6</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="C-N.skf">
+           <Element1>C</Element1>
+           <Element2>N</Element2>
+           <Md5sum>10f5f8237ae487a6936789852a81bacf</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="C-O.skf">
+           <Element1>C</Element1>
+           <Element2>O</Element2>
+           <Md5sum>2f15434711147538da1f7c5d667b0953</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-C.skf">
+           <Element1>H</Element1>
+           <Element2>C</Element2>
+           <Md5sum>c162dd09464f99995ce05443f1a9a30c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-C.skf">
+           <Element1>N</Element1>
+           <Element2>C</Element2>
+           <Md5sum>8e34d8381129571066097842ca94cb24</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-C.skf">
+           <Element1>O</Element1>
+           <Element2>C</Element2>
+           <Md5sum>ae95c5625e9ad0835e2ccd63ac8978b0</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/C-H.skf b/skfiles/base/C-H.skf
new file mode 100644
index 0000000..a98f6a4
--- /dev/null
+++ b/skfiles/base/C-H.skf
@@ -0,0 +1,642 @@
+0.020000 519
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+ 3.10000   3.15000     6.615253866091062e-05  -6.619035709414865e-04   2.477119434936839e-03  -3.882991860055614e-03 
+ 3.15000   3.20000     3.876478471867152e-05  -4.433140663982204e-04   1.894670655928499e-03  -3.364575921547211e-03 
+ 3.20000   3.25000     2.091518604838828e-05  -2.790813202169738e-04   1.389984267696415e-03  -2.846361493312671e-03 
+ 3.25000   3.30000     1.008028552011657e-05  -1.614306046471777e-04   9.630300436995155e-04  -2.329664340286153e-03 
+ 3.30000   3.35000     4.125122354470717e-06  -8.260008282937251e-05   6.135803926565937e-04  -1.806696576155752e-03 
+ 3.35000   3.40000     1.303232122624098e-06  -3.479226788488110e-05   3.425759062332294e-04  -1.307293981226177e-03 
+ 3.40000   3.45000     2.566467463098465e-07  -1.033938212075454e-05   1.464818090493036e-04  -7.199013206007172e-04 
+ 3.45000   3.49977     1.589449782028870e-08  -1.090461120329539e-06   3.849661095919540e-05  -9.683896289654189e-04   1.471919302048826e-02  -9.138952209411105e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Element2>H</Element2>
+    <Md5sum>13413e20dd3926a8c5b75aa312b872e6</Md5sum>
+    <Svn_Id>$Id: C-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/C-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>8a2588bb7435107fe2b1e4fe28ac8538</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>13e6d8f286231cfd348ae26a6c849ff5</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/C-N.skf b/skfiles/base/C-N.skf
new file mode 100644
index 0000000..664d7f3
--- /dev/null
+++ b/skfiles/base/C-N.skf
@@ -0,0 +1,653 @@
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   5.292518831571E-06   9.313777608309E-07   0.000000000000E+00  -5.916900398776E-06   2.981677526201E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.141831945181E-05  -3.636962581878E-06   0.000000000000E+00   2.891094149835E-05  -4.936316128927E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   4.961486234554E-06   9.394764206001E-07   0.000000000000E+00  -6.384229428056E-06   2.979472227068E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.200084890164E-05  -3.607333058700E-06   0.000000000000E+00   2.952490882841E-05  -4.904691633352E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   4.634158171110E-06   9.469084223253E-07   0.000000000000E+00  -6.842668071283E-06   2.976153754054E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.256490403761E-05  -3.576713131354E-06   0.000000000000E+00   3.011663883594E-05  -4.871697601012E-05
+Spline
+59  4.20086
+2.569958100466918e+00  4.414912991385484e+00  -2.194224099239350e-01
+ 1.27625   1.30000     2.891763470876376e+00  -7.995617356421065e+00   1.027420079668410e+01  -7.118044924697118e+00 
+ 1.30000   1.35000     2.707567493270642e+00  -7.519637885224583e+00   9.767040095799432e+00  -6.756975808886268e+00 
+ 1.35000   1.40000     2.355158577272800e+00  -6.593611194211285e+00   8.753493724466491e+00  -6.317336381069686e+00 
+ 1.40000   1.45000     2.046572084825769e+00  -5.765641844622662e+00   7.805893267306041e+00  -5.894664671681636e+00 
+ 1.45000   1.50000     1.777067892678941e+00  -5.029262502929670e+00   6.921693566553795e+00  -5.467446513434946e+00 
+ 1.50000   1.55000     1.542225570634662e+00  -4.378098995125052e+00   6.101576589538553e+00  -5.041446432199730e+00 
+ 1.55000   1.60000     1.337944381548231e+00  -3.805752184412694e+00   5.345359624708593e+00  -4.615120491778870e+00 
+ 1.60000   1.65000     1.160443281327895e+00  -3.305829625630176e+00   4.653091550941761e+00  -4.188879911087797e+00 
+ 1.65000   1.70000     1.006260918934855e+00  -2.871937069869159e+00   4.024759564278594e+00  -3.762623750657011e+00 
+ 1.70000   1.75000     8.722556363832618e-01  -2.497680791571227e+00   3.460366001680042e+00  -3.336344549476437e+00 
+ 1.75000   1.80000     7.556054687402158e-01  -2.176666775524296e+00   2.959914319258576e+00  -2.910173091004535e+00 
+ 1.80000   1.85000     6.538081441257718e-01  -1.902501641780972e+00   2.523388355607895e+00  -2.483593702482316e+00 
+ 1.85000   1.90000     5.646810837129326e-01  -1.668789758988800e+00   2.150849300235548e+00  -2.058538291396141e+00 
+ 1.90000   1.95000     4.863614017276572e-01  -1.469143866150717e+00   1.842068556526127e+00  -1.627794900697236e+00 
+ 1.95000   2.00000     4.173059054488494e-01  -1.297145472253333e+00   1.597899321421542e+00  -1.218279450960146e+00 
+ 2.00000   2.05000     3.562910952083665e-01  -1.146492635993380e+00   1.415157403777520e+00  -7.775792483546856e-01 
+ 2.05000   2.10000     3.024071595120972e-01  -1.010808739978289e+00   1.298520516524317e+00  -7.721592869662537e-01 
+ 2.10000   2.15000     2.550165038936225e-01  -8.867478829781034e-01   1.182696623479379e+00  -7.143930458427461e-01 
+ 2.15000   2.20000     2.135465521726856e-01  -7.738361684739865e-01   1.075537666602967e+00  -6.841451990232413e-01 
+ 2.20000   2.25000     1.774580697656156e-01  -6.714134908063636e-01   9.729158867494803e-01  -6.465238206739603e-01 
+ 2.25000   2.30000     1.462388694645870e-01  -5.789708307864706e-01   8.759373136483866e-01  -6.108781741403642e-01 
+ 2.30000   2.35000     1.194038114376170e-01  -4.959586857276849e-01   7.843055875273323e-01  -5.747031318728304e-01 
+ 2.35000   2.40000     9.649480322856682e-02  -4.218384004639976e-01   6.981001177464072e-01  -5.386699407284768e-01 
+ 2.40000   2.45000     7.708079975714197e-02  -3.560684132448206e-01   6.172996266371360e-01  -5.025987408199249e-01 
+ 2.45000   2.50000     6.075780331889120e-02  -2.981079411372562e-01   5.419098155141469e-01  -4.665377248511154e-01 
+ 2.50000   2.55000     4.714886358520742e-02  -2.474159925222250e-01   4.719291567864798e-01  -4.304739818834898e-01 
+ 2.55000   2.60000     3.590407760332696e-02  -2.034516317077034e-01   4.073580595039565e-01  -3.944109629717893e-01 
+ 2.60000   2.65000     2.670058979633017e-02  -1.656739079795960e-01   3.481964150581878e-01  -3.583477748362120e-01 
+ 2.65000   2.70000     1.924259196314134e-02  -1.335418747850489e-01   2.944442488327562e-01  -3.222845395413441e-01 
+ 2.70000   2.75000     1.326132327852809e-02  -1.065145839483332e-01   2.461015679015544e-01  -2.862216621045707e-01 
+ 2.75000   2.80000     8.515070293102257e-03  -8.405108962396211e-02   2.031683185858689e-01  -2.501574003972175e-01 
+ 2.80000   2.85000     4.789166933319183e-03  -6.561043826835442e-02   1.656447085262864e-01  -2.140983179113550e-01 
+ 2.85000   2.90000     1.895994501478246e-03  -5.065170480006086e-02   1.335299608395830e-01  -1.780199028134792e-01 
+ 2.90000   2.95000    -3.250183242775179e-04  -3.863385798720369e-02   1.068269754175612e-01  -1.420136389382972e-01 
+ 2.95000   3.00000    -2.007395489961095e-03  -2.901626273748476e-02   8.552492957681651e-02  -1.057381027943737e-01 
+ 3.00000   3.05000    -3.257613565742584e-03  -2.125680555076094e-02   6.966421415766051e-02  -6.956099044568080e-02 
+ 3.05000   3.10000    -4.154988431692187e-03  -1.481209156333751e-02   5.923006559080843e-02  -5.525740004082521e-02 
+ 3.10000   3.15000    -4.754425020887148e-03  -9.303515504562833e-03   5.094145558468460e-02  -5.397668802815994e-02 
+ 3.15000   3.20000    -5.098994243157097e-03  -4.614195106305586e-03   4.284495238046064e-02  -4.964590703302547e-02 
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+ 3.25000   3.30000    -5.181170947331778e-03   2.491769539853571e-03   2.847820789170875e-02  -4.239988698383942e-02 
+ 3.30000   3.35000    -4.990686936482808e-03   5.021591176645642e-03   2.211822484413286e-02  -3.872606128984171e-02 
+ 3.35000   3.40000    -4.689152573201422e-03   6.942968201385124e-03   1.630931565065657e-02  -3.503651317318167e-02 
+ 3.40000   3.45000    -4.305610438152174e-03   8.311125917651914e-03   1.105383867467934e-02  -3.135117786627466e-02 
+ 3.45000   3.50000    -3.866338442816162e-03   9.181375951122792e-03   6.351161994738111e-03  -2.766471374307684e-02 
+ 3.50000   3.55000    -3.394849829491063e-03   9.609006797523524e-03   2.201454933276599e-03  -2.397855207515870e-02 
+ 3.55000   3.60000    -2.911893171291092e-03   9.649313150287496e-03  -1.395327877997193e-03  -2.029230940256783e-02 
+ 3.60000   3.65000    -2.435452372147029e-03   9.357588041968515e-03  -4.439174288382384e-03  -1.660608829331257e-02 
+ 3.65000   3.70000    -1.980746666806225e-03   8.789124950930434e-03  -6.930087532379261e-03  -1.291986193544807e-02 
+ 3.70000   3.75000    -1.560230620832580e-03   7.999217233176642e-03  -8.868066822696481e-03  -9.233635008460380e-03 
+ 3.75000   3.80000    -1.183594130606548e-03   7.043158288343546e-03  -1.025311207396553e-02  -5.547415606978325e-03 
+ 3.80000   3.85000    -8.577624233251577e-04   5.976241463894659e-03  -1.108522441501228e-02  -1.861166672272020e-03 
+ 3.85000   3.90000    -5.868960570019881e-04   4.853760272351385e-03  -1.136439941585308e-02   1.824971655046710e-03 
+ 3.90000   3.95000    -3.723909204671715e-04   3.731007618178931e-03  -1.109065366759608e-02   5.511522878461864e-03 
+ 3.95000   4.00000    -2.128782333674067e-04   2.663278673007781e-03  -1.026392523582679e-02   9.196533125085102e-03 
+ 4.00000   4.05000    -1.042245461659493e-04   1.705860147863243e-03  -8.884445267064034e-03   1.288729438256549e-02 
+ 4.05000   4.10000    -3.953174014262664e-05   9.140703290260837e-04  -6.951351109679218e-03   1.655659257366647e-02 
+ 4.10000   4.15000    -9.137027393812253e-06   3.431096623606621e-04  -4.467862223629256e-03   2.030311549098458e-02 
+ 4.15000   4.20086    -6.133103984791815e-07   4.859680618011876e-05  -1.422394899981526e-03   1.779697632788239e-02  -6.944667794214410e-02  -1.635925344241862e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Element2>N</Element2>
+    <Md5sum>10f5f8237ae487a6936789852a81bacf</Md5sum>
+    <Svn_Id>$Id: C-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/C-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>8a2588bb7435107fe2b1e4fe28ac8538</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>5a49bc582cd3185870d9dfdb9b97129c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/C-O.skf b/skfiles/base/C-O.skf
new file mode 100644
index 0000000..e3685c1
--- /dev/null
+++ b/skfiles/base/C-O.skf
@@ -0,0 +1,650 @@
+0.020000 519
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+ 3.65000   3.70000    -3.980414154383704e-03   1.792407592283473e-02  -1.821192470545013e-02  -1.321531379516731e-02 
+ 3.70000   3.75000    -3.131392084229984e-03   1.600376859882595e-02  -2.019422177472524e-02  -1.017043873401646e-02 
+ 3.75000   3.80000    -2.382960513567255e-03   1.390806813084831e-02  -2.171978758482770e-02   2.180266173876634e-03 
+ 3.80000   3.85000    -1.741584042715176e-03   1.175244136866962e-02  -2.139274765874621e-02  -2.019885870630452e-02 
+ 3.85000   3.90000    -1.209968700766846e-03   9.461675162497702e-03  -2.442257646469190e-02   8.703550571930067e-02 
+ 3.90000   3.95000    -7.870619455887795e-04   7.672183808923271e-03  -1.136725060679685e-02  -2.894542572888266e-01 
+ 3.95000   4.00000    -4.680526638207103e-04   4.364551818577357e-03  -5.478538920012107e-02   1.139339000129551e+00 
+ 4.00000   4.05000    -2.443711708759524e-04   7.431055399536845e-03   1.161154608193110e-01  -4.169275696721838e+00 
+ 4.05000   4.10000    -1.036892109410603e-04  -1.222696624394566e-02  -5.092758936889625e-01   1.566645840307895e+01 
+ 4.10000   4.15000    -2.991995697589067e-05   5.434388241024957e-02   1.840692866772871e+00  -5.833779472945943e+01 
+ 4.15000   4.20086    -3.218010713804120e-06  -1.991202913834188e-01  -6.909976342646168e+00   8.696966088241431e+02  -2.012924806674233e+04   1.418547967558671e+05 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Element2>O</Element2>
+    <Md5sum>2f15434711147538da1f7c5d667b0953</Md5sum>
+    <Svn_Id>$Id: C-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/C-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>8a2588bb7435107fe2b1e4fe28ac8538</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>20fe5af2b13b6428dd603de959c1514d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/H-C.skf b/skfiles/base/H-C.skf
new file mode 100644
index 0000000..08f3a15
--- /dev/null
+++ b/skfiles/base/H-C.skf
@@ -0,0 +1,642 @@
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+ 1.20000   1.25000     5.063972640862175e-01  -1.295996026216410e+00   1.309434370335765e+00  -6.101829239983489e-01 
+ 1.25000   1.30000     4.447947758357366e-01  -1.169628961112821e+00   1.217906931736012e+00  -5.868705868657711e-01 
+ 1.30000   1.35000     3.892847362860773e-01  -1.052239797340713e+00   1.129876343706147e+00  -5.633745428877329e-01 
+ 1.35000   1.40000     3.394270154604461e-01  -9.434774720417560e-01   1.045370162272987e+00  -5.399277230104143e-01 
+ 1.40000   1.45000     2.947990762986646e-01  -8.429899137370358e-01   9.643810038214249e-01  -5.164677135728534e-01 
+ 1.45000   1.50000     2.549959746571697e-01  -7.504253212066896e-01   8.869108467854968e-01  -4.930112382771230e-01 
+ 1.50000   1.55000     2.196303593090143e-01  -6.654318208152182e-01   8.129591610439283e-01  -4.695538159720898e-01 
+ 1.55000   1.60000     1.883324719438667e-01  -5.876575583306161e-01   7.425260886481148e-01  -4.460966475657809e-01 
+ 1.60000   1.65000     1.607501471680104e-01  -5.167506743225478e-01   6.756115915132476e-01  -4.226394105709049e-01 
+ 1.65000   1.70000     1.365488125043449e-01  -4.523593107505051e-01   6.122156799276121e-01  -3.991821940344520e-01 
+ 1.70000   1.75000     1.154114883923843e-01  -3.941316092130023e-01   5.523383508224442e-01  -3.757249642484132e-01 
+ 1.75000   1.80000     9.703878818825924e-02  -3.417157113626209e-01   4.959796061851822e-01  -3.522677670068524e-01 
+ 1.80000   1.85000     8.114891816471528e-02  -2.947597589966540e-01   4.431394411341543e-01  -3.288104528334476e-01 
+ 1.85000   1.90000     6.747767751111378e-02  -2.529118932794894e-01   3.938178732091371e-01  -3.053535738473663e-01 
+ 1.90000   1.95000     5.577845833343126e-02  -2.158202577624311e-01   3.480148371320323e-01  -2.818950710414445e-01 
+ 1.95000   2.00000     4.582224565425960e-02  -1.831329870820387e-01   3.057305764758156e-01  -2.584426283225706e-01 
+ 2.00000   2.05000     3.739761741280688e-02  -1.544982491468764e-01   2.669641822274300e-01  -2.349675690848514e-01 
+ 2.05000   2.10000     3.031074446489605e-02  -1.295640876922698e-01   2.317190468647024e-01  -2.115769158261749e-01 
+ 2.10000   2.15000     2.438539058296602e-02  -1.079790098744958e-01   1.999825094907760e-01  -1.878712551795604e-01 
+ 2.15000   2.20000     1.946291245607074e-02  -8.938979333926497e-02   1.718018212138420e-01  -1.653412180975630e-01 
+ 2.20000   2.25000     1.540225968987988e-02  -7.344967035361241e-02   1.470006384992074e-01  -1.395576037530334e-01 
+ 2.25000   2.30000     1.207983306797816e-02  -5.979628853183947e-02   1.260669979362525e-01  -1.243102320433989e-01 
+ 2.30000   2.35000     9.389647357221398e-03  -4.812191547853975e-02   1.074204631297427e-01  -1.138534330564781e-01 
+ 2.35000   2.40000     7.237871061986697e-03  -3.823376991348901e-02   9.034244817127093e-02  -1.032942786076120e-01 
+ 2.40000   2.45000     5.539126901914477e-03  -2.997423218591904e-02   7.484830638012920e-02  -9.276255107301745e-02 
+ 2.45000   2.50000     4.215940739684715e-03  -2.318512068095371e-02   6.093392371917650e-02  -8.222347134319673e-02 
+ 2.50000   2.55000     3.198741581017074e-03  -1.770840434411006e-02   4.860040301769704e-02  -7.168637348010387e-02 
+ 2.55000   2.60000     2.425861574670803e-03  -1.338601184344115e-02   3.784744699568150e-02  -6.114870034526795e-02 
+ 2.60000   2.65000     1.843536012444788e-03  -1.005988239646249e-02   2.867514194389125e-02  -5.061134643072967e-02 
+ 2.65000   2.70000     1.405903329177552e-03  -7.571953300303844e-03   2.108343997928183e-02  -4.007329090663308e-02 
+ 2.70000   2.75000     1.075005102747234e-03  -5.764158984175401e-03   1.507244634328684e-02  -2.953772260065658e-02 
+ 2.75000   2.80000     8.207860540715996e-04  -4.478447269351646e-03   1.064178795318837e-02  -1.899290703153114e-02 
+ 2.80000   2.85000     6.210940471080475e-04  -3.556715276769295e-03   7.792851898458706e-03  -8.488251816554731e-03 
+ 2.85000   2.90000     4.616793815386594e-04  -2.841091975547582e-03   6.519614125975490e-03  -6.177568466584579e-03 
+ 2.90000   2.95000     3.351516220178963e-04  -2.235462326449419e-03   5.592978855987806e-03  -6.033633265553406e-03 
+ 2.95000   3.00000     2.366067486772003e-04  -1.721416690342287e-03   4.687933866154790e-03  -5.415409533125701e-03 
+ 3.00000   3.05000     1.615788226338324e-04  -1.293238875225252e-03   3.875622436185938e-03  -4.924268859397870e-03 
+ 3.05000   3.10000     1.059904013556101e-04  -9.426086480521429e-04   3.136982107276260e-03  -4.399084482262785e-03 
+ 3.10000   3.15000     6.615253866091062e-05  -6.619035709414865e-04   2.477119434936839e-03  -3.882991860055614e-03 
+ 3.15000   3.20000     3.876478471867152e-05  -4.433140663982204e-04   1.894670655928499e-03  -3.364575921547211e-03 
+ 3.20000   3.25000     2.091518604838828e-05  -2.790813202169738e-04   1.389984267696415e-03  -2.846361493312671e-03 
+ 3.25000   3.30000     1.008028552011657e-05  -1.614306046471777e-04   9.630300436995155e-04  -2.329664340286153e-03 
+ 3.30000   3.35000     4.125122354470717e-06  -8.260008282937251e-05   6.135803926565937e-04  -1.806696576155752e-03 
+ 3.35000   3.40000     1.303232122624098e-06  -3.479226788488110e-05   3.425759062332294e-04  -1.307293981226177e-03 
+ 3.40000   3.45000     2.566467463098465e-07  -1.033938212075454e-05   1.464818090493036e-04  -7.199013206007172e-04 
+ 3.45000   3.49977     1.589449782028870e-08  -1.090461120329539e-06   3.849661095919540e-05  -9.683896289654189e-04   1.471919302048826e-02  -9.138952209411105e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Element2>C</Element2>
+    <Md5sum>c162dd09464f99995ce05443f1a9a30c</Md5sum>
+    <Svn_Id>$Id: H-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/H-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>8a2588bb7435107fe2b1e4fe28ac8538</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>13e6d8f286231cfd348ae26a6c849ff5</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/H-H.skf b/skfiles/base/H-H.skf
new file mode 100644
index 0000000..90ae407
--- /dev/null
+++ b/skfiles/base/H-H.skf
@@ -0,0 +1,636 @@
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+Spline
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+0.465343   1.00000     7.391534820656145e-01  -2.108959123539960e+00   2.351812727504581e+00  -1.037955520412797e+00 
+ 1.00000   1.05000     1.252314501490743e-01  -4.842568513082314e-01   6.869621734725473e-01   2.371774832014212e-01 
+ 1.05000   1.10000     1.027656602027442e-01  -4.137818028369660e-01   7.225387959527605e-01  -8.437284448631958e-01 
+ 1.10000   1.15000     8.377745099516992e-02  -3.478558865781638e-01   5.959795292232810e-01  -4.860271024638709e-01 
+ 1.15000   1.20000     6.781385210151200e-02  -2.919031369243149e-01   5.230754638537006e-01  -5.137987242325655e-01 
+ 1.20000   1.25000     5.446215907440143e-02  -2.434490809706891e-01   4.460056552188157e-01  -4.382857598084303e-01 
+ 1.25000   1.30000     4.334993344393795e-02  -2.021356586473707e-01   3.802627912475511e-01  -3.904381759616464e-01 
+ 1.30000   1.35000     3.414500271769308e-02  -1.670376658423279e-01   3.216970648533041e-01  -3.352136560304206e-01 
+ 1.35000   1.40000     2.655546038070614e-02  -1.373820617772256e-01   2.714150164487410e-01  -2.818314998328256e-01 
+ 1.40000   1.45000     2.032966589548763e-02  -1.123542963810978e-01   2.291402914738173e-01  -2.284568247970816e-01 
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+ 1.90000   1.95000     1.105828666122446e-04  -2.449594281317970e-03   2.008114915447446e-02  -6.455634437082135e-02 
+ 1.95000   2.00000     3.023648238617954e-05  -9.256519486516835e-04   1.039769749885125e-02  -4.450515219962678e-02 
+ 2.00000   2.05000     4.384984675770138e-06  -2.196708402637587e-04   3.721924668907229e-03  -2.092217794144339e-02 
+ 2.05000   2.08059     9.098209216985668e-08  -4.394707933861420e-06   5.835979776907321e-04  -6.084320371471473e-02   2.201560882308019e+00  -2.571483539176856e+01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Md5sum>13e6d8f286231cfd348ae26a6c849ff5</Md5sum>
+    <Svn_Id>$Id: H-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/H-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-H.skf">
+           <Element1>C</Element1>
+           <Element2>H</Element2>
+           <Md5sum>13413e20dd3926a8c5b75aa312b872e6</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-C.skf">
+           <Element1>H</Element1>
+           <Element2>C</Element2>
+           <Md5sum>c162dd09464f99995ce05443f1a9a30c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-N.skf">
+           <Element1>H</Element1>
+           <Element2>N</Element2>
+           <Md5sum>8fa8afe4dd348c101d95f3bd5a9bf604</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-O.skf">
+           <Element1>H</Element1>
+           <Element2>O</Element2>
+           <Md5sum>483614593520338c3ae906c920224959</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-H.skf">
+           <Element1>N</Element1>
+           <Element2>H</Element2>
+           <Md5sum>e8f767aa10fb44ceaaf0b93446731ae2</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-H.skf">
+           <Element1>O</Element1>
+           <Element2>H</Element2>
+           <Md5sum>9457e1aa7c823ed2c97ff0044c3aaed6</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/H-N.skf b/skfiles/base/H-N.skf
new file mode 100644
index 0000000..e247550
--- /dev/null
+++ b/skfiles/base/H-N.skf
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+ 1.45000   1.50000     2.198168316041234e-01  -7.885308252644425e-01   1.352303262008598e+00  -1.551789174970852e+00 
+ 1.50000   1.55000     1.835770748490514e-01  -6.649389178758640e-01   1.119534885762970e+00  -1.323288869891309e+00 
+ 1.55000   1.60000     1.529635550609292e-01  -5.629100958237516e-01   9.210415552792738e-01  -1.095865341002157e+00 
+ 1.60000   1.65000     1.269836709903145e-01  -4.790249303533404e-01   7.566617541289501e-01  -8.643037881249280e-01 
+ 1.65000   1.70000     1.048160408844543e-01  -4.098410333513826e-01   6.270161859102114e-01  -6.482175550150177e-01 
+ 1.70000   1.75000     8.581050248728378e-02  -3.520010464229740e-01   5.297835526579586e-01  -3.888575276425810e-01 
+ 1.75000   1.80000     6.948630185682464e-02  -3.019391226144975e-01   4.714549235115714e-01  -3.113410846424729e-01 
+ 1.80000   1.85000     5.552906539929837e-02  -2.571286883981588e-01   4.247537608152004e-01  -2.984381430545074e-01 
+ 1.85000   1.90000     4.369721061354661e-02  -2.168915983895476e-01   3.799880393570243e-01  -2.811258783176554e-01 
+ 1.90000   1.95000     3.376746005767212e-02  -1.810012385412277e-01   3.378191576093761e-01  -2.649950881570052e-01 
+ 1.95000   2.00000     2.552882163861454e-02  -1.492067859414676e-01   2.980698943858253e-01  -2.485477228404510e-01 
+ 2.00000   2.05000     1.878258861215066e-02  -1.212639044241884e-01   2.607877359597576e-01  -2.321851835712438e-01 
+ 2.05000   2.10000     1.334233958289425e-02  -9.692651970499705e-02   2.259599584240712e-01  -2.157999152686020e-01 
+ 2.10000   2.15000     9.033938504295978e-03  -7.594902322710435e-02   1.935899711337807e-01  -1.994207370523193e-01 
+ 2.15000   2.20000     5.695534678643683e-03  -5.808568164161873e-02   1.636768605759329e-01  -1.830399275241704e-01 
+ 2.20000   2.25000     3.177562757062046e-03  -4.309079504045665e-02   1.362208714473072e-01  -1.666595531564741e-01 
+ 2.25000   2.30000     1.342742739512928e-03  -3.071865454439952e-02   1.112219384738362e-01  -1.502790694605251e-01 
+ 2.30000   2.35000     6.607997479498098e-05  -2.072355371796987e-02   8.868007805475750e-02  -1.338985879144683e-01 
+ 2.35000   2.40000    -7.651348394559308e-04  -1.285978532185259e-02   6.859528986758714e-02  -1.175182070998061e-01 
+ 2.40000   2.45000    -1.251325656767067e-03  -6.881642888342443e-03   5.096755880261629e-02  -1.011374212077930e-01 
+ 2.45000   2.50000    -1.480631081828623e-03  -2.543417667139242e-03   3.579694562144725e-02  -8.475815489479868e-02 
+ 2.50000   2.55000    -1.528904370493817e-03   4.005907332944841e-04   2.308322238722749e-02  -6.837321534229140e-02 
+ 2.55000   2.60000    -1.459713429778811e-03   2.196113856950043e-03   1.282724008588382e-02  -5.200944917026581e-02 
+ 2.60000   2.65000    -1.324340817862882e-03   3.088766996761434e-03   5.025822710343907e-03  -3.556666271327365e-02 
+ 2.65000   2.70000    -1.161783744088110e-03   3.324599297446273e-03  -3.091766966471223e-04  -1.941878401887571e-02 
+ 2.70000   2.75000    -9.987540689597729e-04   3.148040747639991e-03  -3.221994299478494e-03  -2.223678016099623e-03 
+ 2.75000   2.80000    -8.496849770784825e-04   2.809163732571396e-03  -3.555546001893436e-03   2.546256216195712e-03 
+ 2.80000   2.85000    -7.177973734276223e-04   2.472706054003521e-03  -3.173607569464081e-03   1.615920841915036e-03 
+ 2.85000   2.90000    -6.018940995458665e-04   2.167464703371474e-03  -2.931219443176824e-03   1.764971126310139e-03 
+ 2.90000   2.95000    -5.006282915944464e-04   1.887580042501119e-03  -2.666473774230304e-03   1.624800895141856e-03 
+ 2.95000   3.00000    -4.127123737930731e-04   1.633118671791651e-03  -2.422753639959024e-03   1.562127067551343e-03 
+ 3.00000   3.05000    -3.369180584199444e-04   1.402559260802385e-03  -2.188434579826324e-03   1.478688141208015e-03 
+ 3.05000   3.10000    -2.720763458117402e-04   1.194805963878813e-03  -1.966631358645122e-03   1.400813206306020e-03 
+ 3.10000   3.15000    -2.170775243636238e-04   1.008648927061595e-03  -1.756509377699218e-03   1.321447404383890e-03 
+ 3.15000   3.20000    -1.708711705292443e-04   8.429088448245529e-04  -1.558292267041635e-03   1.242481079108668e-03 
+ 3.20000   3.25000    -1.324661488207319e-04   6.963982262137037e-04  -1.371920105175334e-03   1.163407714262375e-03 
+ 3.25000   3.30000    -1.009306118087024e-04   5.679317735531385e-04  -1.197408948035979e-03   1.084363031046171e-03 
+ 3.30000   3.35000    -7.539200012225473e-05   4.563236014823873e-04  -1.034754493379053e-03   1.005310660896785e-03 
+ 3.35000   3.40000    -5.503704244897081e-05   3.603879821012073e-04  -8.839578942445350e-04   9.262603568326160e-04 
+ 3.40000   3.45000    -3.911175553491775e-05   2.789391453529987e-04  -7.450188407196431e-04   8.472094753764889e-04 
+ 3.45000   3.50000    -2.692144418464480e-05   2.107913323463578e-04  -6.179374194131691e-04   7.681588373871440e-04 
+ 3.50000   3.55000    -1.783070126118647e-05   1.547587816854446e-04  -5.027135938050979e-04   6.891078029455586e-04 
+ 3.55000   3.60000    -1.126340768605881e-05   1.096557308270267e-04  -3.993474233632645e-04   6.100581108094746e-04 
+ 3.60000   3.65000    -6.702732439264436e-06   7.429642432177110e-05  -3.078387067418428e-04   5.310034459452973e-04 
+ 3.65000   3.70000    -3.691132559287334e-06   4.749507949217664e-05  -2.281881898500485e-04   4.519673296577996e-04 
+ 3.70000   3.75000    -1.830353143096391e-06   2.806601547960521e-05  -1.603930904013782e-04   3.728619918074114e-04 
+ 3.75000   3.80000    -7.814273461436523e-07   1.482317137802301e-05  -1.044637916302666e-04   2.940149916220812e-04 
+ 3.80000   3.85000    -2.646763823654094e-07   6.581904652161976e-06  -6.036154288695462e-05   2.142038623495209e-04 
+ 3.85000   3.90000    -5.970952418100656e-08   2.152279331087904e-06  -2.823096353452632e-05   1.379909117559228e-04 
+ 3.90000   3.95000    -5.424102493436882e-09   3.641148158046959e-07  -7.532326771137968e-06   4.834937552105701e-05 
+ 3.95000   3.96087    -5.506690914890144e-12  -2.649754490117346e-08  -2.799204429793783e-07   1.465673422848654e-03  -1.780704120642607e-01   6.129547793631411e+00 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Element2>N</Element2>
+    <Md5sum>8fa8afe4dd348c101d95f3bd5a9bf604</Md5sum>
+    <Svn_Id>$Id: H-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/H-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>13e6d8f286231cfd348ae26a6c849ff5</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>5a49bc582cd3185870d9dfdb9b97129c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/H-O.skf b/skfiles/base/H-O.skf
new file mode 100644
index 0000000..20f656c
--- /dev/null
+++ b/skfiles/base/H-O.skf
@@ -0,0 +1,637 @@
+0.020000 519
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+Spline
+43  3.46954
+3.013464751269318e+00  2.927278336640804e+00  -4.013841750797897e-02
+ 1.39452   1.40000     2.392761965726854e-01  -8.420060905216018e-01   1.268677837070465e+00  -1.103489894682526e+00 
+ 1.40000   1.45000     2.346999205019742e-01  -8.282007961561095e-01   1.250536463201884e+00  -1.004307108405867e+00 
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+ 1.65000   1.70000     9.114110722153888e-02  -3.728174587045374e-01   6.198899225211777e-01  -5.967377573595092e-01 
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+ 2.75000   2.80000    -1.570158137338558e-04   8.730378383737182e-04  -1.823949371564839e-03   1.676068295169275e-03 
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+ 2.95000   3.00000    -4.267727512537536e-05   3.285802299252291e-04  -9.472352837039232e-04   1.159001369715012e-03 
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+ 3.05000   3.10000    -1.814728782470072e-05   1.730221608044560e-04  -6.171559422182048e-04   9.244593235504781e-04 
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+ 3.15000   3.20000    -6.106819811937397e-06   7.644587392428634e-05  -3.573957080139215e-04   6.901482822456790e-04 
+ 3.20000   3.25000    -3.091746850477161e-06   4.588241523973664e-05  -2.538734656770691e-04   5.729106417633444e-04 
+ 3.25000   3.30000    -1.360695922462588e-06   2.479189848525488e-05  -1.679368694125677e-04   4.560579440958849e-04 
+ 3.30000   3.35000    -4.839359287192797e-07   1.141864612471728e-05  -9.952817779818521e-05   3.377758267583791e-04 
+ 3.35000   3.40000    -1.196020886340800e-07   3.999147045586581e-06  -4.886180378442807e-05   2.248264452970336e-04 
+ 3.40000   3.45000    -1.369594015369208e-08   7.991650068715317e-07  -1.513783698987315e-05   9.197553996985085e-05 
+ 3.45000   3.46954    -8.533978856700361e-11  -2.480214234190199e-08  -1.341505994395444e-06   7.101050388607180e-04  -4.591693562054087e-02   8.699685303784462e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Element2>O</Element2>
+    <Md5sum>483614593520338c3ae906c920224959</Md5sum>
+    <Svn_Id>$Id: H-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/H-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>13e6d8f286231cfd348ae26a6c849ff5</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>20fe5af2b13b6428dd603de959c1514d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/N-C.skf b/skfiles/base/N-C.skf
new file mode 100644
index 0000000..ec53b23
--- /dev/null
+++ b/skfiles/base/N-C.skf
@@ -0,0 +1,653 @@
+0.020000 519
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+ 2.85000   2.90000     1.895994501478246e-03  -5.065170480006086e-02   1.335299608395830e-01  -1.780199028134792e-01 
+ 2.90000   2.95000    -3.250183242775179e-04  -3.863385798720369e-02   1.068269754175612e-01  -1.420136389382972e-01 
+ 2.95000   3.00000    -2.007395489961095e-03  -2.901626273748476e-02   8.552492957681651e-02  -1.057381027943737e-01 
+ 3.00000   3.05000    -3.257613565742584e-03  -2.125680555076094e-02   6.966421415766051e-02  -6.956099044568080e-02 
+ 3.05000   3.10000    -4.154988431692187e-03  -1.481209156333751e-02   5.923006559080843e-02  -5.525740004082521e-02 
+ 3.10000   3.15000    -4.754425020887148e-03  -9.303515504562833e-03   5.094145558468460e-02  -5.397668802815994e-02 
+ 3.15000   3.20000    -5.098994243157097e-03  -4.614195106305586e-03   4.284495238046064e-02  -4.964590703302547e-02 
+ 3.20000   3.25000    -5.228797355900353e-03  -7.020441710071944e-04   3.539806632550678e-02  -4.613238955865372e-02 
+ 3.25000   3.30000    -5.181170947331778e-03   2.491769539853571e-03   2.847820789170875e-02  -4.239988698383942e-02 
+ 3.30000   3.35000    -4.990686936482808e-03   5.021591176645642e-03   2.211822484413286e-02  -3.872606128984171e-02 
+ 3.35000   3.40000    -4.689152573201422e-03   6.942968201385124e-03   1.630931565065657e-02  -3.503651317318167e-02 
+ 3.40000   3.45000    -4.305610438152174e-03   8.311125917651914e-03   1.105383867467934e-02  -3.135117786627466e-02 
+ 3.45000   3.50000    -3.866338442816162e-03   9.181375951122792e-03   6.351161994738111e-03  -2.766471374307684e-02 
+ 3.50000   3.55000    -3.394849829491063e-03   9.609006797523524e-03   2.201454933276599e-03  -2.397855207515870e-02 
+ 3.55000   3.60000    -2.911893171291092e-03   9.649313150287496e-03  -1.395327877997193e-03  -2.029230940256783e-02 
+ 3.60000   3.65000    -2.435452372147029e-03   9.357588041968515e-03  -4.439174288382384e-03  -1.660608829331257e-02 
+ 3.65000   3.70000    -1.980746666806225e-03   8.789124950930434e-03  -6.930087532379261e-03  -1.291986193544807e-02 
+ 3.70000   3.75000    -1.560230620832580e-03   7.999217233176642e-03  -8.868066822696481e-03  -9.233635008460380e-03 
+ 3.75000   3.80000    -1.183594130606548e-03   7.043158288343546e-03  -1.025311207396553e-02  -5.547415606978325e-03 
+ 3.80000   3.85000    -8.577624233251577e-04   5.976241463894659e-03  -1.108522441501228e-02  -1.861166672272020e-03 
+ 3.85000   3.90000    -5.868960570019881e-04   4.853760272351385e-03  -1.136439941585308e-02   1.824971655046710e-03 
+ 3.90000   3.95000    -3.723909204671715e-04   3.731007618178931e-03  -1.109065366759608e-02   5.511522878461864e-03 
+ 3.95000   4.00000    -2.128782333674067e-04   2.663278673007781e-03  -1.026392523582679e-02   9.196533125085102e-03 
+ 4.00000   4.05000    -1.042245461659493e-04   1.705860147863243e-03  -8.884445267064034e-03   1.288729438256549e-02 
+ 4.05000   4.10000    -3.953174014262664e-05   9.140703290260837e-04  -6.951351109679218e-03   1.655659257366647e-02 
+ 4.10000   4.15000    -9.137027393812253e-06   3.431096623606621e-04  -4.467862223629256e-03   2.030311549098458e-02 
+ 4.15000   4.20086    -6.133103984791815e-07   4.859680618011876e-05  -1.422394899981526e-03   1.779697632788239e-02  -6.944667794214410e-02  -1.635925344241862e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Element2>C</Element2>
+    <Md5sum>8e34d8381129571066097842ca94cb24</Md5sum>
+    <Svn_Id>$Id: N-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/N-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>8a2588bb7435107fe2b1e4fe28ac8538</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>5a49bc582cd3185870d9dfdb9b97129c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/N-H.skf b/skfiles/base/N-H.skf
new file mode 100644
index 0000000..8c9359d
--- /dev/null
+++ b/skfiles/base/N-H.skf
@@ -0,0 +1,650 @@
+0.020000 519
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+ 3.45000   3.50000    -2.692144418464480e-05   2.107913323463578e-04  -6.179374194131691e-04   7.681588373871440e-04 
+ 3.50000   3.55000    -1.783070126118647e-05   1.547587816854446e-04  -5.027135938050979e-04   6.891078029455586e-04 
+ 3.55000   3.60000    -1.126340768605881e-05   1.096557308270267e-04  -3.993474233632645e-04   6.100581108094746e-04 
+ 3.60000   3.65000    -6.702732439264436e-06   7.429642432177110e-05  -3.078387067418428e-04   5.310034459452973e-04 
+ 3.65000   3.70000    -3.691132559287334e-06   4.749507949217664e-05  -2.281881898500485e-04   4.519673296577996e-04 
+ 3.70000   3.75000    -1.830353143096391e-06   2.806601547960521e-05  -1.603930904013782e-04   3.728619918074114e-04 
+ 3.75000   3.80000    -7.814273461436523e-07   1.482317137802301e-05  -1.044637916302666e-04   2.940149916220812e-04 
+ 3.80000   3.85000    -2.646763823654094e-07   6.581904652161976e-06  -6.036154288695462e-05   2.142038623495209e-04 
+ 3.85000   3.90000    -5.970952418100656e-08   2.152279331087904e-06  -2.823096353452632e-05   1.379909117559228e-04 
+ 3.90000   3.95000    -5.424102493436882e-09   3.641148158046959e-07  -7.532326771137968e-06   4.834937552105701e-05 
+ 3.95000   3.96087    -5.506690914890144e-12  -2.649754490117346e-08  -2.799204429793783e-07   1.465673422848654e-03  -1.780704120642607e-01   6.129547793631411e+00 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Element2>H</Element2>
+    <Md5sum>e8f767aa10fb44ceaaf0b93446731ae2</Md5sum>
+    <Svn_Id>$Id: N-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/N-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>13e6d8f286231cfd348ae26a6c849ff5</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>5a49bc582cd3185870d9dfdb9b97129c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/N-N.skf b/skfiles/base/N-N.skf
new file mode 100644
index 0000000..443a6fe
--- /dev/null
+++ b/skfiles/base/N-N.skf
@@ -0,0 +1,662 @@
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+Spline
+49  4.20086
+3.189661401179544e+00  5.047296616794267e+00  1.687291856116457e-02
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+ 3.95000   4.00000    -1.670755255888030e-05   2.663973311947072e-04  -1.582389118191194e-03   3.812904380634296e-03 
+ 4.00000   4.05000    -6.867045747043659e-06   1.367552022303454e-04  -1.010453461096052e-03   2.961102213940413e-03 
+ 4.05000   4.10000    -2.185281511523978e-06   5.791812272529349e-05  -5.662881290049914e-04   2.147702453706303e-03 
+ 4.10000   4.15000    -4.366328910584971e-07   1.739707822759171e-05  -2.441327609490471e-04   1.190983097964667e-03 
+ 4.15000   4.20086    -2.823799480594462e-08   1.916175367421908e-06  -6.548529625434452e-05   1.564439300772018e-03  -2.273078388449831e-02   1.364949144000495e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Md5sum>5a49bc582cd3185870d9dfdb9b97129c</Md5sum>
+    <Svn_Id>$Id: N-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/N-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-N.skf">
+           <Element1>C</Element1>
+           <Element2>N</Element2>
+           <Md5sum>10f5f8237ae487a6936789852a81bacf</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-N.skf">
+           <Element1>H</Element1>
+           <Element2>N</Element2>
+           <Md5sum>8fa8afe4dd348c101d95f3bd5a9bf604</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-C.skf">
+           <Element1>N</Element1>
+           <Element2>C</Element2>
+           <Md5sum>8e34d8381129571066097842ca94cb24</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-H.skf">
+           <Element1>N</Element1>
+           <Element2>H</Element2>
+           <Md5sum>e8f767aa10fb44ceaaf0b93446731ae2</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-O.skf">
+           <Element1>N</Element1>
+           <Element2>O</Element2>
+           <Md5sum>442f15ff9d0bd25bf6054a490984e3dc</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-N.skf">
+           <Element1>O</Element1>
+           <Element2>N</Element2>
+           <Md5sum>f3a3f187df06787668071b76b4b9dec0</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/N-O.skf b/skfiles/base/N-O.skf
new file mode 100644
index 0000000..82c71af
--- /dev/null
+++ b/skfiles/base/N-O.skf
@@ -0,0 +1,641 @@
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+ 3.75000   3.80000    -9.327325828244106e-07   2.876998270464854e-05  -3.255021775138218e-04   1.401935183387399e-03 
+ 3.80000   3.85000    -1.327469934531145e-07   6.734278828671896e-06  -1.152119000057127e-04   6.521889649292575e-04 
+ 3.85000   3.87961    -2.539181417644115e-09   1.045060650700504e-07  -1.738355526632353e-05   2.024160163195153e-03  -7.682577399509397e-02   9.311036097577874e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Element2>O</Element2>
+    <Md5sum>442f15ff9d0bd25bf6054a490984e3dc</Md5sum>
+    <Svn_Id>$Id: N-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/N-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>5a49bc582cd3185870d9dfdb9b97129c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>20fe5af2b13b6428dd603de959c1514d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/O-C.skf b/skfiles/base/O-C.skf
new file mode 100644
index 0000000..6d17d53
--- /dev/null
+++ b/skfiles/base/O-C.skf
@@ -0,0 +1,650 @@
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   3.002439511579E-06   1.601754367884E-06   0.000000000000E+00  -8.389224668175E-06   3.137339844622E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.529594156048E-05  -4.704932169891E-06   0.000000000000E+00   2.350005291318E-05  -4.017440382948E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.600007704710E-06   1.604064492446E-06   0.000000000000E+00  -8.295073830045E-06   3.122527339256E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.596508181047E-05  -4.665746811276E-06   0.000000000000E+00   2.331069775033E-05  -3.979821685428E-05
+Spline
+56  4.20086
+1.837562304333293e+00  3.285195441554424e+00  -4.703698842080193e-01
+ 1.40476   1.45000     1.551173798494583e+00  -3.714712467897405e+00   3.413007801222584e+00  -1.424852852582410e+00 
+ 1.45000   1.50000     1.389973536551133e+00  -3.414652079801644e+00   3.219626772070100e+00  -1.374534537571912e+00 
+ 1.50000   1.55000     1.227118182674029e+00  -3.102998411626423e+00   3.013446591434313e+00  -1.328135330664113e+00 
+ 1.55000   1.60000     1.079335861654960e+00  -2.811614767462972e+00   2.814226291834696e+00  -1.280803368392059e+00 
+ 1.60000   1.65000     9.456305885903494e-01  -2.539798163542443e+00   2.622105786575887e+00  -1.233721337172118e+00 
+ 1.65000   1.70000     8.250417297125209e-01  -2.286840494913646e+00   2.437047586000070e+00  -1.186572337126605e+00 
+ 1.70000   1.75000     7.166440023896978e-01  -2.052035028842089e+00   2.259061735431079e+00  -1.139441281322348e+00 
+ 1.75000   1.80000     6.195474751260057e-01  -1.834674664908898e+00   2.088145543232726e+00  -1.092305417375999e+00 
+ 1.80000   1.85000     5.328975675614706e-01  -1.634052401215945e+00   1.924299730626326e+00  -1.045170841764874e+00 
+ 1.85000   1.90000     4.558750504720184e-01  -1.449461209466549e+00   1.767524104361595e+00  -9.980359209470629e-01 
+ 1.90000   1.95000     3.876960457694768e-01  -1.280194068437493e+00   1.617818716219536e+00  -9.509010926274118e-01 
+ 1.95000   2.00000     3.276120265015725e-01  -1.125543955010245e+00   1.475183552325424e+00  -9.037662395204256e-01 
+ 2.00000   2.05000     2.749098168519337e-01  -9.848038465741057e-01   1.339618616397360e+00  -8.566313930603809e-01 
+ 2.05000   2.10000     2.289115921400894e-01  -8.572667203823230e-01   1.211123907438304e+00  -8.094965448006772e-01 
+ 2.10000   2.15000     1.889748788214688e-01  -7.422255537244971e-01   1.089699425718201e+00  -7.623616970961298e-01 
+ 2.15000   2.20000     1.544925544874025e-01  -6.389733238808983e-01   9.753451711537823e-01  -7.152268489730161e-01 
+ 2.20000   2.25000     1.248928478651203e-01  -5.468030081328172e-01   8.680611438078293e-01  -6.680920019592130e-01 
+ 2.25000   2.30000     9.963933881775418e-02  -4.650075837667286e-01   7.678473435139477e-01  -6.209571509361811e-01 
+ 2.30000   2.35000     7.823095834433566e-02  -3.928800280473555e-01   6.747037708735208e-01  -5.738223148361268e-01 
+ 2.35000   2.40000     6.020198857979708e-02  -3.297133183212740e-01   5.886304236481014e-01  -5.266874230592722e-01 
+ 2.40000   2.45000     4.512206279497127e-02  -2.748004316294086e-01   5.096273101892108e-01  -4.795527390407724e-01 
+ 2.45000   2.50000     3.259616539659371e-02  -2.274343461532931e-01   4.376943993330946e-01  -4.324172797221945e-01 
+ 2.50000   2.55000     2.226463192729655e-02  -1.869080358179002e-01   3.728318073747656e-01  -3.852847137787502e-01 
+ 2.55000   2.60000     1.380314906561614e-02  -1.525144904337644e-01   3.150391003079533e-01  -3.381413496806944e-01 
+ 2.60000   2.65000     6.922754625987682e-03  -1.235466405255742e-01   2.643178978558489e-01  -2.910382848148610e-01 
+ 2.65000   2.70000     1.369837558746756e-03  -9.929763787610080e-02   2.206621551336199e-01  -2.437848211555819e-01 
+ 2.70000   2.75000    -3.073862049868703e-03  -7.905980852140558e-02   1.840944319602824e-01  -1.970926534708202e-01 
+ 2.75000   2.80000    -6.591252977722117e-03  -6.212856022640854e-02   1.545305339396595e-01  -1.483057006483914e-01 
+ 2.80000   2.85000    -9.329892866774436e-03  -4.778779958730558e-02   1.322846788424008e-01  -1.053449860915793e-01 
+ 2.85000   2.90000    -1.140173927229517e-02  -3.534941909875228e-02   1.164829309286639e-01  -9.156859830756235e-02 
+ 2.90000   2.95000    -1.288944897469957e-02  -2.438789049319265e-02   1.027476411825295e-01  -8.940390603736645e-02 
+ 2.95000   3.00000    -1.386314988465755e-02  -1.478365567021989e-02   8.933705527692451e-02  -8.362969710952760e-02 
+ 3.00000   3.05000    -1.438944374211492e-02  -6.477172870848924e-03   7.679260071049542e-02  -7.882265527795806e-02 
+ 3.05000   3.10000    -1.453117371579087e-02   6.109172856159084e-04   6.496920241880175e-02  -7.375646171906353e-02 
+ 3.10000   3.15000    -1.434742440317796e-02   6.554664064603137e-03   5.390573316094216e-02  -6.875970797321770e-02 
+ 3.15000   3.20000    -1.389352183054210e-02   1.142953957089820e-02   4.359177696495954e-02  -6.374434670240398e-02 
+ 3.20000   3.25000    -1.322103345292258e-02   1.531063466712615e-02   3.403012495959890e-02  -5.873397571839500e-02 
+ 3.25000   3.30000    -1.237776815413208e-02   1.827314234519807e-02   2.522002860183968e-02  -5.372225111231559e-02 
+ 3.30000   3.35000    -1.140777624675662e-02   2.039222832203966e-02   1.716169093499237e-02  -4.871095070751666e-02 
+ 3.35000   3.40000    -1.035134947215559e-02   2.174306528523253e-02   9.855048328864831e-03  -4.369930711980202e-02 
+ 3.40000   3.45000    -9.245021000461784e-03   2.240082531472050e-02   3.300152260894551e-03  -3.868861206244815e-02 
+ 3.45000   3.50000    -8.121565430581323e-03   2.244067595034159e-02  -2.503139548472702e-03  -3.367446606629247e-02 
+ 3.50000   3.55000    -7.009998790193716e-03   2.193780349999713e-02  -7.554309458416555e-03  -2.867317529559987e-02 
+ 3.55000   3.60000    -5.935578535751855e-03   2.096732373943848e-02  -1.185528575275652e-02  -2.362391456118421e-02 
+ 3.60000   3.65000    -4.919803552481965e-03   1.960461580495394e-02  -1.539887293693417e-02  -1.875367845677313e-02 
+ 3.65000   3.70000    -3.980414154383704e-03   1.792407592283473e-02  -1.821192470545013e-02  -1.321531379516731e-02 
+ 3.70000   3.75000    -3.131392084229984e-03   1.600376859882595e-02  -2.019422177472524e-02  -1.017043873401646e-02 
+ 3.75000   3.80000    -2.382960513567255e-03   1.390806813084831e-02  -2.171978758482770e-02   2.180266173876634e-03 
+ 3.80000   3.85000    -1.741584042715176e-03   1.175244136866962e-02  -2.139274765874621e-02  -2.019885870630452e-02 
+ 3.85000   3.90000    -1.209968700766846e-03   9.461675162497702e-03  -2.442257646469190e-02   8.703550571930067e-02 
+ 3.90000   3.95000    -7.870619455887795e-04   7.672183808923271e-03  -1.136725060679685e-02  -2.894542572888266e-01 
+ 3.95000   4.00000    -4.680526638207103e-04   4.364551818577357e-03  -5.478538920012107e-02   1.139339000129551e+00 
+ 4.00000   4.05000    -2.443711708759524e-04   7.431055399536845e-03   1.161154608193110e-01  -4.169275696721838e+00 
+ 4.05000   4.10000    -1.036892109410603e-04  -1.222696624394566e-02  -5.092758936889625e-01   1.566645840307895e+01 
+ 4.10000   4.15000    -2.991995697589067e-05   5.434388241024957e-02   1.840692866772871e+00  -5.833779472945943e+01 
+ 4.15000   4.20086    -3.218010713804120e-06  -1.991202913834188e-01  -6.909976342646168e+00   8.696966088241431e+02  -2.012924806674233e+04   1.418547967558671e+05 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Element2>C</Element2>
+    <Md5sum>ae95c5625e9ad0835e2ccd63ac8978b0</Md5sum>
+    <Svn_Id>$Id: O-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/O-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>8a2588bb7435107fe2b1e4fe28ac8538</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>20fe5af2b13b6428dd603de959c1514d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/O-H.skf b/skfiles/base/O-H.skf
new file mode 100644
index 0000000..d201064
--- /dev/null
+++ b/skfiles/base/O-H.skf
@@ -0,0 +1,637 @@
+0.020000 519
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+ 1.50000   1.55000     1.633912140862446e-01  -6.076037761917989e-01   9.616231422023147e-01  -8.407803239354853e-01 
+ 1.55000   1.60000     1.353099855916685e-01  -5.177473144010836e-01   8.355060936119918e-01  -7.593702980874200e-01 
+ 1.60000   1.65000     1.114164638183834e-01  -4.398919822755399e-01   7.216005488988787e-01  -6.780708425180091e-01 
+ 1.65000   1.70000     9.114110722153888e-02  -3.728174587045374e-01   6.198899225211777e-01  -5.967377573595092e-01 
+ 1.70000   1.75000     7.397536687294501e-02  -3.153039996326159e-01   5.303792589172512e-01  -5.154286202762440e-01 
+ 1.75000   1.80000     5.947168646107280e-02  -2.661317883929625e-01   4.530649658758146e-01  -4.340573204853263e-01 
+ 1.80000   1.85000     4.724350229105354e-02  -2.240807217090210e-01   3.879563678030156e-01  -3.529107234445991e-01 
+ 1.85000   1.90000     3.696524328467944e-02  -1.879319153545539e-01   3.350197592863257e-01  -2.709274781169919e-01 
+ 1.90000   1.95000     2.837233098040296e-02  -1.564618955117988e-01   2.943806375687770e-01  -2.076778642557551e-01 
+ 1.95000   2.00000     2.125922806570299e-02  -1.285814157368393e-01   2.632289579304137e-01  -2.099748951622501e-01 
+ 2.00000   2.05000     1.546198281179177e-02  -1.038333316575148e-01   2.317327236560762e-01  -1.949775799820171e-01 
+ 2.05000   2.10000     1.082527584055849e-02  -8.212239114177236e-02   2.024860866587737e-01  -1.865527345667387e-01 
+ 2.10000   2.15000     7.202052408295945e-03  -6.327292798514543e-02   1.745031764737628e-01  -1.763653840219658e-01 
+ 2.15000   2.20000     4.452618277220343e-03  -4.714535071793395e-02   1.480483688704680e-01  -1.666555842303477e-01 
+ 2.20000   2.25000     2.444639715471013e-03  -3.359043071261469e-02   1.230500312359157e-01  -1.567980865551562e-01 
+ 2.25000   2.30000     1.053143497110678e-03  -2.246141323818682e-02   9.953031825264237e-02  -1.470538296615596e-01 
+ 2.30000   2.35000     1.605169021252498e-04  -1.361128513538431e-02   7.747224380340852e-02  -1.370043075251298e-01 
+ 2.35000   2.40000    -3.434922835760875e-04  -6.891593061481901e-03   5.692159767463893e-02  -1.280626055781781e-01 
+ 2.40000   2.45000    -5.617757681608570e-04  -2.159902835854355e-03   3.771220683791229e-02  -1.149948881160111e-01 
+ 2.45000   2.50000    -5.898647538732952e-04   7.488561870668017e-04   2.046297362051054e-02  -1.173234125259802e-01 
+ 2.50000   2.55000    -5.159299370344267e-04   1.915227955173003e-03   2.864461741613577e-03  -4.634939177788160e-02 
+ 2.55000   2.60000    -4.188010588939781e-04   1.854053691000251e-03  -4.087947025068637e-03   1.154308853923017e-02 
+ 2.60000   2.65000    -3.348753558392330e-04   1.531832152537612e-03  -2.356483744184102e-03  -5.525062639870108e-04 
+ 2.65000   2.70000    -2.642440208558112e-04   1.292039981139300e-03  -2.439359683782154e-03   2.539951891998907e-03 
+ 2.70000   2.75000    -2.054229270218015e-04   1.067153651951075e-03  -2.058366899982316e-03   1.562783522783179e-03 
+ 2.75000   2.80000    -1.570158137338558e-04   8.730378383737182e-04  -1.823949371564839e-03   1.676068295169275e-03 
+ 2.80000   2.85000    -1.177142867071859e-04   7.032134134310043e-04  -1.572539127289449e-03   1.497167026349228e-03 
+ 2.85000   2.90000    -8.629781797556551e-05   5.571882533996779e-04  -1.347964073337064e-03   1.396556780753807e-03 
+ 2.90000   2.95000    -6.163374589133013e-05   4.328660219216255e-04  -1.138480556223993e-03   1.274968483467127e-03 
+ 2.95000   3.00000    -4.267727512537536e-05   3.285802299252291e-04  -9.472352837039232e-04   1.159001369715012e-03 
+ 3.00000   3.05000    -2.847147666715938e-05   2.425492118276996e-04  -7.733850782466721e-04   1.041527573523119e-03 
+ 3.05000   3.10000    -1.814728782470072e-05   1.730221608044560e-04  -6.171559422182048e-04   9.244593235504781e-04 
+ 3.10000   3.15000    -1.092351222457959e-05   1.182400115092639e-04  -4.784870436856324e-04   8.072755711447422e-04 
+ 3.15000   3.20000    -6.106819811937397e-06   7.644587392428634e-05  -3.573957080139215e-04   6.901482822456790e-04 
+ 3.20000   3.25000    -3.091746850477161e-06   4.588241523973664e-05  -2.538734656770691e-04   5.729106417633444e-04 
+ 3.25000   3.30000    -1.360695922462588e-06   2.479189848525488e-05  -1.679368694125677e-04   4.560579440958849e-04 
+ 3.30000   3.35000    -4.839359287192797e-07   1.141864612471728e-05  -9.952817779818521e-05   3.377758267583791e-04 
+ 3.35000   3.40000    -1.196020886340800e-07   3.999147045586581e-06  -4.886180378442807e-05   2.248264452970336e-04 
+ 3.40000   3.45000    -1.369594015369208e-08   7.991650068715317e-07  -1.513783698987315e-05   9.197553996985085e-05 
+ 3.45000   3.46954    -8.533978856700361e-11  -2.480214234190199e-08  -1.341505994395444e-06   7.101050388607180e-04  -4.591693562054087e-02   8.699685303784462e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Element2>H</Element2>
+    <Md5sum>9457e1aa7c823ed2c97ff0044c3aaed6</Md5sum>
+    <Svn_Id>$Id: O-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/O-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>13e6d8f286231cfd348ae26a6c849ff5</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>20fe5af2b13b6428dd603de959c1514d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/O-N.skf b/skfiles/base/O-N.skf
new file mode 100644
index 0000000..8ca01ab
--- /dev/null
+++ b/skfiles/base/O-N.skf
@@ -0,0 +1,641 @@
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+Spline
+47  3.87961
+2.916866308937343e+00  4.745918985303775e+00  -1.442732010692498e-01
+ 1.56648   1.60000     1.049007314035575e+00  -3.480639731620661e+00   5.076280383356511e+00  -3.727166934012117e+00 
+ 1.60000   1.65000     9.378995547808788e-01  -3.152889321679202e+00   4.701476476472252e+00  -3.514912398028638e+00 
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+ 1.85000   1.90000     3.914929651241548e-01  -1.409215017980058e+00   2.410990228720508e+00  -2.366382970832043e+00 
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+ 1.95000   2.00000     2.723436089901394e-01  -9.962908805038846e-01   1.735426954611567e+00  -1.908353646413054e+00 
+ 2.00000   2.05000     2.266290881456724e-01  -8.370608373908256e-01   1.449173907649609e+00  -1.679337607687352e+00 
+ 2.05000   2.10000     1.881890638442943e-01  -7.047384786835204e-01   1.197273266496507e+00  -1.450319312475713e+00 
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+ 2.15000   2.20000     1.282662558001830e-01  -5.070758164534079e-01   7.965292388554382e-01  -9.922719361207906e-01 
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+ 2.75000   2.80000    -2.915849980705199e-03  -1.901529186786007e-02   1.846047725855093e-01  -4.045851036251872e-01 
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+ 3.35000   3.40000    -2.600678243712461e-04   1.964240948639779e-03  -5.554999027606052e-03   6.671964233933536e-03 
+ 3.40000   3.45000    -1.749092789790309e-04   1.458780777633678e-03  -4.554204392516025e-03   6.011538162376724e-03 
+ 3.45000   3.50000    -1.126043088083397e-04   1.048446874599898e-03  -3.652473668159511e-03   5.350181170532312e-03 
+ 3.50000   3.55000    -6.864437660242712e-05   7.233258665629406e-04  -2.849946492579667e-03   4.689035035265603e-03 
+ 3.55000   3.60000    -3.901682012632114e-05   4.734989800694666e-04  -2.146591237289829e-03   4.027976393920175e-03 
+ 3.60000   3.65000    -2.020485216683228e-05   2.890496792948841e-04  -1.542394778201800e-03   3.366356920374004e-03 
+ 3.65000   3.70000    -9.187560532545854e-06   1.600578783775095e-04  -1.037441240145701e-03   2.706893281645688e-03 
+ 3.70000   3.75000    -3.439908053828899e-06   7.661545397528173e-05  -6.314072478988457e-04   2.039367135900167e-03 
+ 3.75000   3.80000    -9.327325828244106e-07   2.876998270464854e-05  -3.255021775138218e-04   1.401935183387399e-03 
+ 3.80000   3.85000    -1.327469934531145e-07   6.734278828671896e-06  -1.152119000057127e-04   6.521889649292575e-04 
+ 3.85000   3.87961    -2.539181417644115e-09   1.045060650700504e-07  -1.738355526632353e-05   2.024160163195153e-03  -7.682577399509397e-02   9.311036097577874e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Element2>N</Element2>
+    <Md5sum>f3a3f187df06787668071b76b4b9dec0</Md5sum>
+    <Svn_Id>$Id: O-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/O-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>5a49bc582cd3185870d9dfdb9b97129c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>20fe5af2b13b6428dd603de959c1514d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/O-O.skf b/skfiles/base/O-O.skf
new file mode 100644
index 0000000..93a1fb0
--- /dev/null
+++ b/skfiles/base/O-O.skf
@@ -0,0 +1,664 @@
+0.020000 519
+   0.000000000000E+00  -3.733147131786E-01  -9.957804904726E-01   0.000000000000E+00   0.000000000000E+00   4.911835919043E-01   4.911835919043E-01   0.000000000000E+00   4.000000000000E+00   2.000000000000E+00
+   1.601000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+ 2.75000   2.80000    -6.051028490892465e-03  -1.454315830529854e-02   9.917893666334952e-02  -1.397785547919245e-01 
+ 2.80000   2.85000    -6.547711383848008e-03  -5.673603799903051e-03   7.821215344456092e-02  -1.255877871159922e-01 
+ 2.85000   2.90000    -6.651559663621257e-03   1.205703141183132e-03   5.937398537716199e-02  -1.114245833413251e-01 
+ 2.90000   2.95000    -6.456767616036862e-03   6.307417303839378e-03   4.266029787596329e-02  -9.725412210190713e-02 
+ 2.95000   3.00000    -6.046902771417720e-03   9.844041175671420e-03   2.807217956067715e-02  -8.308512682017984e-02 
+ 3.00000   3.05000    -5.494905904584981e-03   1.202812068058778e-02   1.560941053765021e-02  -6.891752517241569e-02 
+ 3.05000   3.10000    -4.863091034858021e-03   1.307218029555968e-02   5.271781761787898e-03  -5.474288303144296e-02 
+ 3.10000   3.15000    -4.203145426054494e-03   1.318878684900265e-02  -2.939650692928590e-03  -4.059500922865929e-02 
+ 3.15000   3.20000    -3.556129586490268e-03   1.259035921049485e-02  -9.028902077227462e-03  -2.634710256703940e-02 
+ 3.20000   3.25000    -2.952477268979471e-03   1.148986573351930e-02  -1.298096746228339e-02  -1.247255900227009e-02 
+ 3.25000   3.30000    -2.411995470834500e-03   1.009822479477394e-02  -1.485185131262390e-02   2.795404091396763e-03 
+ 3.30000   3.35000    -1.943864433865940e-03   8.634005194197030e-03  -1.443254069891439e-02   1.083091818784199e-02 
+ 3.35000   3.40000    -1.546891661129892e-03   7.271983010714399e-03  -1.280790297073808e-02   9.708361197179825e-03 
+ 3.40000   3.45000    -1.214098722871371e-03   6.064005422619444e-03  -1.135164879116111e-02   9.170533879146606e-03 
+ 3.45000   3.50000    -9.381312569834068e-04   4.997619547596927e-03  -9.976068709289113e-03   8.566203648045438e-03 
+ 3.50000   3.55000    -7.121196759207783e-04   4.064259204028359e-03  -8.691138162082302e-03   7.979692806038007e-03 
+ 3.55000   3.60000    -5.296370995238119e-04   3.254993083865417e-03  -7.494184241176605e-03   7.388407320703598e-03 
+ 3.60000   3.65000    -3.846993550183940e-04   2.560987714653030e-03  -6.385923143071059e-03   6.798401019615734e-03 
+ 3.65000   3.70000    -2.717649770159685e-04   1.973383407993044e-03  -5.366162990128703e-03   6.208052624823627e-03 
+ 3.70000   3.75000    -1.857352075135348e-04   1.483327503666348e-03  -4.434955096405154e-03   5.617793420650916e-03 
+ 3.75000   3.80000    -1.219539958936490e-04   1.081965444680716e-03  -3.592286083307519e-03   5.027519547672466e-03 
+ 3.80000   3.85000    -7.620799892442312e-05   7.604432329575086e-04  -2.838158151156652e-03   4.437215159292370e-03 
+ 3.85000   3.90000    -4.472658075952763e-05   5.099065315365350e-04  -2.172575877262793e-03   3.847047501352619e-03 
+ 3.90000   3.95000    -2.418181293818884e-05   3.215018000704009e-04  -1.595518752059902e-03   3.256363437039965e-03 
+ 3.95000   4.00000    -1.168847438518851e-05   1.863726506422098e-04  -1.107064236503905e-03   2.667608267783227e-03 
+ 4.00000   4.05000    -4.804051410864894e-06   9.567328900019372e-05  -7.069229963364225e-04   2.071653924632358e-03 
+ 4.05000   4.10000    -1.528737711117226e-06   4.051839380129432e-05  -3.961749076415698e-04   1.502567382097979e-03 
+ 4.10000   4.15000    -3.054343673941900e-07   1.217015840287224e-05  -1.707898003268738e-04   8.332088108839349e-04 
+ 4.15000   4.20086    -1.974984670726973e-08   1.340244451814309e-06  -4.580847869428174e-05   1.094493483861257e-03  -1.590335210263670e-02   9.549721935001404e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Md5sum>20fe5af2b13b6428dd603de959c1514d</Md5sum>
+    <Svn_Id>$Id: O-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/O-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-O.skf">
+           <Element1>C</Element1>
+           <Element2>O</Element2>
+           <Md5sum>2f15434711147538da1f7c5d667b0953</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-O.skf">
+           <Element1>H</Element1>
+           <Element2>O</Element2>
+           <Md5sum>483614593520338c3ae906c920224959</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-O.skf">
+           <Element1>N</Element1>
+           <Element2>O</Element2>
+           <Md5sum>442f15ff9d0bd25bf6054a490984e3dc</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-C.skf">
+           <Element1>O</Element1>
+           <Element2>C</Element2>
+           <Md5sum>ae95c5625e9ad0835e2ccd63ac8978b0</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-H.skf">
+           <Element1>O</Element1>
+           <Element2>H</Element2>
+           <Md5sum>9457e1aa7c823ed2c97ff0044c3aaed6</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-N.skf">
+           <Element1>O</Element1>
+           <Element2>N</Element2>
+           <Md5sum>f3a3f187df06787668071b76b4b9dec0</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/base/efit.in b/skfiles/base/efit.in
new file mode 100644
index 0000000..dba2b43
--- /dev/null
+++ b/skfiles/base/efit.in
@@ -0,0 +1,91 @@
+$system:
+ncpus    16
+dftb     lctddftb+
+skgen    skgennode
+#onecent  hfatom
+onecent  hfatom_spin
+twocent  sktwocnt_lr
+outfile  gasefit.log
+libdir   ../libskf
+omega    0.3
+power    4
+dgrid    0.02
+ngrid    500
+grids    grids
+dftb_inp dftb_inp
+rep.in   rep.in
+gasrepfit gasrepfit
+$end
+
+$addHamiltonian:
+  MaxAngularMomentum = {
+    H  = "s"
+    C  = "p"
+    N  = "p"
+    O  = "p"
+  }
+  RangeSep = {
+     Enable = Yes
+     Algorithm = tr{
+       Threshold = 1e-16
+     }
+  }
+$end
+
+$genetic_algrithm:
+ga              1
+popsize         16  
+ngen            1 
+pmut            0.3 
+pcross          0.9
+score_type      1 
+seed            0
+runtest         0
+readr           1
+$end
+
+$atom_types:# name, opt type, lmax, denr (min, guess, max, precision), wr_s (min, guess, max, precision), wr_p (min, guess, max, precision),
+H  1  0  7.7  7.7  7.7  1  2.1  2.1  2.1  1  
+C  2  1  6.1  6.1  6.1  1  2.9  2.9  2.9  1  2.9  2.9  2.9  1  
+N  2  1  4.3  4.3  4.3  1  2.9  2.9  2.9  1  2.9  2.9  2.9  1  
+O  2  1  3.8  3.8  3.8  1  2.8  2.8  2.8  1  2.8  2.8  2.8  1  
+$end
+
+$compounds:#  str, charge, charge type, cweight, cfile, start, end, ref, evweight, evfile
+  ../../../geom_bnl0.3/h2.xyz            0 1 0   ../../../geom_bnl0.3/h2.chg          -1 -1 0 4   ../../../geom_bnl0.3/h2_-1_-1.eig        
+  ../../../geom_bnl0.3/ch4.xyz           0 1 0   ../../../geom_bnl0.3/ch4.chg         -3 -1 0 2   ../../../geom_bnl0.3/ch4_-3_-1.eig       
+  ../../../geom_bnl0.3/hcch.xyz          0 1 0   ../../../geom_bnl0.3/hcch.chg        -4 -1 0 1   ../../../geom_bnl0.3/hcch_-4_-1.eig      
+  ../../../geom_bnl0.3/h2cchch3.xyz      0 1 0   ../../../geom_bnl0.3/h2cchch3.chg    -4 -1 0 1   ../../../geom_bnl0.3/h2cchch3_-4_-1.eig  
+  ../../../geom_bnl0.3/h3cch2ch3.xyz     0 1 0   ../../../geom_bnl0.3/h3cch2ch3.chg   -4 -1 0 1   ../../../geom_bnl0.3/h3cch2ch3_-4_-1.eig 
+  ../../../geom_bnl0.3/h3cch3.xyz        0 1 0   ../../../geom_bnl0.3/h3cch3.chg      -4 -1 0 1   ../../../geom_bnl0.3/h3cch3_-4_-1.eig    
+  ../../../geom_bnl0.3/c6h6.xyz          0 1 0   ../../../geom_bnl0.3/c6h6.chg        -4 -1 0 1   ../../../geom_bnl0.3/c6h6_-4_-1.eig      
+  ../../../geom_bnl0.3/h2cch2.xyz        0 1 0   ../../../geom_bnl0.3/h2cch2.chg      -4 -1 0 1   ../../../geom_bnl0.3/h2cch2_-4_-1.eig    
+  ../../../geom_bnl0.3/n2.xyz            0 1 0   ../../../geom_bnl0.3/n2.chg          -4 -1 0 1   ../../../geom_bnl0.3/n2_-4_-1.eig        
+  ../../../geom_bnl0.3/hcn.xyz           0 1 0   ../../../geom_bnl0.3/hcn.chg         -4 -1 0 1   ../../../geom_bnl0.3/hcn_-4_-1.eig       
+  ../../../geom_bnl0.3/nh3.xyz           0 1 0   ../../../geom_bnl0.3/nh3.chg         -3 -1 0 2   ../../../geom_bnl0.3/nh3_-3_-1.eig       
+  ../../../geom_bnl0.3/hn_ch3_2.xyz      0 1 0   ../../../geom_bnl0.3/hn_ch3_2.chg    -4 -1 0 1   ../../../geom_bnl0.3/hn_ch3_2_-4_-1.eig  
+  ../../../geom_bnl0.3/n_ch3_3.xyz       0 1 0   ../../../geom_bnl0.3/n_ch3_3.chg     -4 -1 0 1   ../../../geom_bnl0.3/n_ch3_3_-4_-1.eig   
+  ../../../geom_bnl0.3/h2nnh2.xyz        0 1 0   ../../../geom_bnl0.3/h2nnh2.chg      -4 -1 0 1   ../../../geom_bnl0.3/h2nnh2_-4_-1.eig    
+  ../../../geom_bnl0.3/hnnh.xyz          0 1 0   ../../../geom_bnl0.3/hnnh.chg        -4 -1 0 1   ../../../geom_bnl0.3/hnnh_-4_-1.eig      
+  ../../../geom_bnl0.3/hnch2.xyz         0 1 0   ../../../geom_bnl0.3/hnch2.chg       -4 -1 0 1   ../../../geom_bnl0.3/hnch2_-4_-1.eig     
+  ../../../geom_bnl0.3/h2nch3.xyz        0 1 0   ../../../geom_bnl0.3/h2nch3.chg      -4 -1 0 1   ../../../geom_bnl0.3/h2nch3_-4_-1.eig    
+  ../../../geom_bnl0.3/pyridine.xyz      0 1 0   ../../../geom_bnl0.3/pyridine.chg    -4 -1 0 1   ../../../geom_bnl0.3/pyridine_-4_-1.eig  
+  ../../../geom_bnl0.3/hoch3.xyz         0 1 0   ../../../geom_bnl0.3/hoch3.chg       -4 -1 0 1   ../../../geom_bnl0.3/hoch3_-4_-1.eig     
+  ../../../geom_bnl0.3/h3coch3.xyz       0 1 0   ../../../geom_bnl0.3/h3coch3.chg     -4 -1 0 1   ../../../geom_bnl0.3/h3coch3_-4_-1.eig   
+  ../../../geom_bnl0.3/h2noch3.xyz       0 1 0   ../../../geom_bnl0.3/h2noch3.chg     -4 -1 0 1   ../../../geom_bnl0.3/h2noch3_-4_-1.eig   
+  ../../../geom_bnl0.3/hcooh.xyz         0 1 0   ../../../geom_bnl0.3/hcooh.chg       -4 -1 0 1   ../../../geom_bnl0.3/hcooh_-4_-1.eig     
+  ../../../geom_bnl0.3/h2o.xyz           0 1 0   ../../../geom_bnl0.3/h2o.chg         -3 -1 0 2   ../../../geom_bnl0.3/h2o_-3_-1.eig       
+  ../../../geom_bnl0.3/co.xyz            0 1 0   ../../../geom_bnl0.3/co.chg          -4 -1 0 1   ../../../geom_bnl0.3/co_-4_-1.eig        
+  ../../../geom_bnl0.3/d24.xyz           0 1 0   ../../../geom_bnl0.3/d24.chg         -4 -1 0 1   ../../../geom_bnl0.3/d24_-4_-1.eig       
+  ../../../geom_bnl0.3/o2.xyz            0 1 0   ../../../geom_bnl0.3/o2.chg          -4 -1 0 1   ../../../geom_bnl0.3/o2_-4_-1.eig        
+  ../../../geom_bnl0.3/h3cno2.xyz        0 1 0   ../../../geom_bnl0.3/h3cno2.chg      -4 -1 0 1   ../../../geom_bnl0.3/h3cno2_-4_-1.eig    
+  ../../../geom_bnl0.3/hno2.xyz          0 1 0   ../../../geom_bnl0.3/hno2.chg        -4 -1 0 1   ../../../geom_bnl0.3/hno2_-4_-1.eig      
+  ../../../geom_bnl0.3/hcooch3.xyz       0 1 0   ../../../geom_bnl0.3/hcooch3.chg     -4 -1 0 1   ../../../geom_bnl0.3/hcooch3_-4_-1.eig   
+  ../../../geom_bnl0.3/hooh.xyz          0 1 0   ../../../geom_bnl0.3/hooh.chg        -4 -1 0 1   ../../../geom_bnl0.3/hooh_-4_-1.eig      
+  ../../../geom_bnl0.3/co2.xyz           0 1 0   ../../../geom_bnl0.3/co2.chg         -4 -1 0 1   ../../../geom_bnl0.3/co2_-4_-1.eig       
+  ../../../geom_bnl0.3/h2co.xyz          0 1 0   ../../../geom_bnl0.3/h2co.chg        -4 -1 0 1   ../../../geom_bnl0.3/h2co_-4_-1.eig      
+  ../../../geom_bnl0.3/h3ccooh.xyz       0 1 0   ../../../geom_bnl0.3/h3ccooh.chg     -4 -1 0 1   ../../../geom_bnl0.3/h3ccooh_-4_-1.eig   
+  ../../../geom_bnl0.3/hno3.xyz          0 1 0   ../../../geom_bnl0.3/hno3.chg        -4 -1 0 1   ../../../geom_bnl0.3/hno3_-4_-1.eig      
+  ../../../geom_bnl0.3/n2o.xyz           0 1 0   ../../../geom_bnl0.3/n2o.chg         -4 -1 0 1   ../../../geom_bnl0.3/n2o_-4_-1.eig       
+  ../../../geom_bnl0.3/h3cooh.xyz        0 1 0   ../../../geom_bnl0.3/h3cooh.chg      -4 -1 0 1   ../../../geom_bnl0.3/h3cooh_-4_-1.eig       
+$end
diff --git a/skfiles/shift/C-C.skf b/skfiles/shift/C-C.skf
new file mode 100644
index 0000000..f92b97c
--- /dev/null
+++ b/skfiles/shift/C-C.skf
@@ -0,0 +1,666 @@
+0.020000 519
+   0.000000000000E+00  -1.688259649380E-01  -6.176701816496E-01   0.000000000000E+00   0.000000000000E+00   3.493750334509E-01   3.493750334509E-01   0.000000000000E+00   2.000000000000E+00   2.000000000000E+00
+   1.201000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+ 3.15000   3.20000    -4.646704585000161e-04  -6.527609314632149e-03   4.911722001978183e-02  -1.094921684297585e-01 
+ 3.20000   3.25000    -6.819443952358895e-04  -2.437078575877138e-03   3.269339475531796e-02  -8.905232352337961e-02 
+ 3.25000   3.30000    -7.331963775818739e-04   1.643684732293043e-04   1.933554622681107e-02  -6.864479088068912e-02 
+ 3.30000   3.35000    -6.852196872134675e-04   1.583087164305239e-03   9.038827594707737e-03  -4.811666719859339e-02 
+ 3.35000   3.40000    -5.894828434112598e-04   2.126094919786564e-03   1.821327514918691e-03  -2.803859543480154e-02 
+ 3.40000   3.45000    -4.821296030639854e-04   2.097938205517422e-03  -2.384461800301526e-03  -6.258465284845340e-03 
+ 3.45000   3.50000    -3.839761554494733e-04   1.812553535850928e-03  -3.323231593028332e-03   3.531856233391961e-03 
+ 3.50000   3.55000    -3.012150756103241e-04   1.506719298298535e-03  -2.793453158019540e-03   1.993168326269478e-03 
+ 3.55000   3.60000    -2.326135975496627e-04   1.242322744943603e-03  -2.494477909079119e-03   2.218154026234701e-03 
+ 3.60000   3.65000    -1.764563858219007e-04   1.009511109232450e-03  -2.161754805143912e-03   1.970564804279228e-03 
+ 3.65000   3.70000    -1.311388967726032e-04   8.081148647501539e-04  -1.866170084502029e-03   1.849601662920550e-03 
+ 3.70000   3.75000    -9.516737853848538e-05   6.353698687718543e-04  -1.588729835063945e-03   1.694709121091096e-03 
+ 3.75000   3.80000    -6.715887104741623e-05   4.892072036736435e-04  -1.334523466900281e-03   1.548908100553850e-03 
+ 3.80000   3.85000    -4.584120601841559e-05   3.673716677377696e-04  -1.102187251817205e-03   1.400670395312137e-03 
+ 3.85000   3.90000    -3.005300696165603e-05   2.676579705208897e-04  -8.920866925203831e-04   1.253087907601963e-03 
+ 3.90000   3.95000    -1.874368917846229e-05   1.878474605758663e-04  -7.041235063800894e-04   1.105321234465170e-03 
+ 3.95000   4.00000    -1.097345976131102e-05   1.257250191963459e-04  -5.383253212103131e-04   9.576360855079200e-04 
+ 4.00000   4.05000    -5.913317593831031e-06   7.907475771662410e-05  -3.946799083841256e-04   8.098090252562056e-04 
+ 4.05000   4.10000    -2.845053350803122e-06   4.568033456763318e-05  -2.732085545956952e-04   6.624680859981294e-04 
+ 4.10000   4.15000    -1.161249498160939e-06   2.332798975304969e-05  -1.738383416959761e-04   5.133245740743351e-04 
+ 4.15000   4.20000    -3.652802929890963e-07   9.794089889009455e-06  -9.683965558482479e-05   3.709052318045998e-04 
+ 4.20000   4.25000    -7.131178352511101e-08   2.891913569061490e-06  -4.120387081413501e-05   2.033917835926360e-04 
+ 4.25000   4.29913    -4.301809158294579e-09   2.969648645927629e-07  -1.069510327523972e-05   2.776415916309252e-04  -4.334576224797883e-03   2.744731558851397e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Md5sum>f649238242b767cf42dbbb7a70dca3ba</Md5sum>
+    <Svn_Id>$Id: C-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/C-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-H.skf">
+           <Element1>C</Element1>
+           <Element2>H</Element2>
+           <Md5sum>f54e69c1a7ee0a376719fb8e18cd3aaa</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="C-N.skf">
+           <Element1>C</Element1>
+           <Element2>N</Element2>
+           <Md5sum>60d1ae7ca041b5a5c78e7e98cb3e8057</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="C-O.skf">
+           <Element1>C</Element1>
+           <Element2>O</Element2>
+           <Md5sum>eb6eecf0b380aafde2a3c87011732d3e</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-C.skf">
+           <Element1>H</Element1>
+           <Element2>C</Element2>
+           <Md5sum>bcd627eb94638e28bfdd2e4c5e4567d8</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-C.skf">
+           <Element1>N</Element1>
+           <Element2>C</Element2>
+           <Md5sum>c777576b0471e852ce338750c95b5bde</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-C.skf">
+           <Element1>O</Element1>
+           <Element2>C</Element2>
+           <Md5sum>8f3ec7447034363b1a8b72c6adc612a2</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/C-H.skf b/skfiles/shift/C-H.skf
new file mode 100644
index 0000000..f8c7093
--- /dev/null
+++ b/skfiles/shift/C-H.skf
@@ -0,0 +1,642 @@
+0.020000 519
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+ 3.20000   3.25000     1.877673454819614e-05  -2.505470333778857e-04   1.247869414358525e-03  -2.555359305648810e-03 
+ 3.25000   3.30000     9.049636501992091e-06  -1.449252867343995e-04   8.645655185112052e-04  -2.091465288742134e-03 
+ 3.30000   3.35000     3.703352800457375e-06  -7.415472454884521e-05   5.508457251998863e-04  -1.621974569344311e-03 
+ 3.35000   3.40000     1.169984064846783e-06  -3.123496129893876e-05   3.075495397982382e-04  -1.173630859097908e-03 
+ 3.40000   3.45000     2.304059920082036e-07  -9.282238762349291e-06   1.315049109335526e-04  -6.462958147356805e-04 
+ 3.45000   3.49977     1.426935438266028e-08  -9.789662795116126e-07   3.456053872320005e-05  -8.693781667849234e-04   1.321426185835016e-02  -8.204562015703792e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Element2>H</Element2>
+    <Md5sum>f54e69c1a7ee0a376719fb8e18cd3aaa</Md5sum>
+    <Svn_Id>$Id: C-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/C-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>f649238242b767cf42dbbb7a70dca3ba</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>92684d92cdf0e0a9906deade03f5029f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/C-N.skf b/skfiles/shift/C-N.skf
new file mode 100644
index 0000000..232a58c
--- /dev/null
+++ b/skfiles/shift/C-N.skf
@@ -0,0 +1,653 @@
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   4.961486234554E-06   9.394764206001E-07   0.000000000000E+00  -6.384229428056E-06   2.979472227068E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.200084890164E-05  -3.607333058700E-06   0.000000000000E+00   2.952490882841E-05  -4.904691633352E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   4.634158171110E-06   9.469084223253E-07   0.000000000000E+00  -6.842668071283E-06   2.976153754054E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.256490403761E-05  -3.576713131354E-06   0.000000000000E+00   3.011663883594E-05  -4.871697601012E-05
+Spline
+59  4.20086
+2.543226970958096e+00  4.376225156216870e+00  -2.045429639735952e-01
+ 1.28099   1.30000     2.855340521783098e+00  -7.781978208965693e+00   9.895668434224865e+00  -6.855375174469624e+00 
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+ 1.35000   1.40000     2.363222600968969e+00  -6.511572196745854e+00   8.527391348952566e+00  -6.093602214999162e+00 
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+ 1.45000   1.50000     1.791296347718801e+00  -4.985862684411907e+00   6.760096864321041e+00  -5.278674562340018e+00 
+ 1.50000   1.55000     1.558243621338715e+00  -4.349443057197353e+00   5.968295679970038e+00  -4.870178946763406e+00 
+ 1.55000   1.60000     1.355083435310427e+00  -3.789139831301074e+00   5.237768837955526e+00  -4.461365233772408e+00 
+ 1.60000   1.65000     1.178163195186041e+00  -3.298823186758814e+00   4.568564052889664e+00  -4.052633072457130e+00 
+ 1.65000   1.70000     1.024136866846267e+00  -2.872361529513277e+00   3.960669092021097e+00  -3.643892801873673e+00 
+ 1.70000   1.75000     8.899649765004219e-01  -2.503623816325220e+00   3.414085171740046e+00  -3.235103416669333e+00 
+ 1.75000   1.80000     7.729146106864273e-01  -2.186478574776235e+00   2.928819659239645e+00  -2.826518599231847e+00 
+ 1.80000   1.85000     6.705594162708106e-01  -1.914795498346509e+00   2.504841869354868e+00  -2.417164625336182e+00 
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+ 2.05000   2.10000     3.157389237615803e-01  -1.023926706059903e+00   1.304985532731514e+00  -7.875589669425649e-01 
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+ 2.15000   2.20000     2.256177680159027e-01  -7.860032585254632e-01   1.079780042577019e+00  -6.875204264918197e-01 
+ 2.20000   2.25000     1.889311151427605e-01  -6.831816574664493e-01   9.766519786032455e-01  -6.485136978599516e-01 
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+ 2.35000   2.40000     1.062799657996994e-01  -4.326189122667408e-01   7.009775081283504e-01  -5.401340587607200e-01 
+ 2.40000   2.45000     8.633394719933823e-02  -3.665721668946114e-01   6.199573993142427e-01  -5.038007248716283e-01 
+ 2.45000   2.50000     6.949225726228424e-02  -3.083549323997240e-01   5.443872905834980e-01  -4.674849536546294e-01 
+ 2.50000   2.55000     5.537704324955000e-02  -2.574223404937841e-01   4.742645475353038e-01  -4.311644805428465e-01 
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+ 2.75000   2.80000     1.438003898995505e-02  -9.296155239796769e-02   2.053702176416285e-01  -2.495653334544138e-01 
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+ 3.40000   3.45000    -2.988432044732283e-03   3.779090162793124e-03   1.540865305003814e-02  -3.138569769136343e-02 
+ 3.45000   3.50000    -2.764879116178951e-03   5.084562735111717e-03   1.070079839633360e-02  -2.795540247803149e-02 
+ 3.50000   3.55000    -2.487393408742286e-03   5.944977056159839e-03   6.507488024628888e-03  -2.452544810820702e-02 
+ 3.55000   3.60000    -2.176941516886249e-03   6.411784997811173e-03   2.828670808397847e-03  -2.109540246719315e-02 
+ 3.60000   3.65000    -1.851917515283093e-03   6.536436560147010e-03  -3.356395616811428e-04  -1.766538106746988e-02 
+ 3.65000   3.70000    -1.528142958813380e-03   6.370382245972872e-03  -2.985446721801616e-03  -1.423535397381022e-02 
+ 3.70000   3.75000    -1.218866882565965e-03   5.965072418989132e-03  -5.120749817873161e-03  -1.080532541439033e-02 
+ 3.75000   3.80000    -9.347658018379916e-04   5.371957496593890e-03  -6.741548630031704e-03  -7.375308412417700e-03 
+ 3.80000   3.85000    -6.839437121349294e-04   4.642487820497590e-03  -7.847844891894355e-03  -3.945246645773762e-03 
+ 3.85000   3.90000    -4.719320891705065e-04   3.828113981464847e-03  -8.439631888760422e-03  -5.153523809387652e-04 
+ 3.90000   3.95000    -3.016898888667831e-04   2.980285649731767e-03  -8.516934745901237e-03   2.915167126771169e-03 
+ 3.95000   4.00000    -1.736035473541009e-04   2.150455928592422e-03  -8.079659676885559e-03   6.343353164733992e-03 
+ 4.00000   4.05000    -8.548698097110216e-05   1.390065109639374e-03  -7.128156702175464e-03   9.780247838726166e-03 
+ 4.05000   4.10000    -3.258158626473148e-05   7.506012982122759e-04  -5.661119526366544e-03   1.318464143850496e-02 
+ 4.10000   4.15000    -7.556239990220981e-06   2.833741563644099e-04  -3.683423310590808e-03   1.670789239834349e-02 
+ 4.15000   4.20086    -5.076038986845422e-07   4.034101829290359e-05  -1.177239450839249e-03   1.445110054228988e-02  -5.017628885846870e-02  -1.892281296249667e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Element2>N</Element2>
+    <Md5sum>60d1ae7ca041b5a5c78e7e98cb3e8057</Md5sum>
+    <Svn_Id>$Id: C-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/C-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>f649238242b767cf42dbbb7a70dca3ba</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>2621161e8ce5da8aa800e168ac312668</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/C-O.skf b/skfiles/shift/C-O.skf
new file mode 100644
index 0000000..9fd0c9c
--- /dev/null
+++ b/skfiles/shift/C-O.skf
@@ -0,0 +1,650 @@
+0.020000 519
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+ 3.65000   3.70000    -4.050886635749710e-03   1.826834962671982e-02  -1.868248435460191e-02  -1.319376717508508e-02 
+ 3.70000   3.75000    -3.185824586197105e-03   1.630114793744648e-02  -2.066154943086468e-02  -1.012396808399974e-02 
+ 3.75000   3.80000    -2.423686558912445e-03   1.415906323373002e-02  -2.218014464346464e-02   2.395053627474959e-03 
+ 3.80000   3.85000    -1.770884377131174e-03   1.195901167158962e-02  -2.182088659934340e-02  -2.035090356341173e-02 
+ 3.85000   3.90000    -1.230029872995475e-03   9.624291234929683e-03  -2.487352213385517e-02   8.851383223211970e-02 
+ 3.90000   3.95000    -7.999348875546153e-04   7.800792763285068e-03  -1.159644729903726e-02  -2.937992250117180e-01 
+ 3.95000   4.00000    -4.756112707644186e-04   4.437653845793426e-03  -5.566633105079520e-02   1.156988196910540e+00 
+ 4.00000   4.05000    -2.482708814879192e-04   7.548432217542912e-03   1.178818984857851e-01  -4.233448504787425e+00 
+ 4.05000   4.10000    -1.053255874947367e-04  -1.241424171978408e-02  -5.171353772323264e-01   1.590791080882685e+01 
+ 4.10000   4.15000    -3.038726546140957e-05   5.518155162318404e-02   1.869051244091693e+00  -5.923668981518682e+01 
+ 4.15000   4.20086    -3.267800971470947e-06  -2.021884975815578e-01  -7.016452228186457e+00   8.830976939097059e+02  -2.043941784372428e+04   1.440406241672197e+05 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Element2>O</Element2>
+    <Md5sum>eb6eecf0b380aafde2a3c87011732d3e</Md5sum>
+    <Svn_Id>$Id: C-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/C-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>f649238242b767cf42dbbb7a70dca3ba</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>591a8e3166ae757920a537e032a8502f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/H-C.skf b/skfiles/shift/H-C.skf
new file mode 100644
index 0000000..150c074
--- /dev/null
+++ b/skfiles/shift/H-C.skf
@@ -0,0 +1,642 @@
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+ 1.20000   1.25000     5.056490997874709e-01  -1.292763986566862e+00   1.302934558826199e+00  -6.052677596030589e-01 
+ 1.25000   1.30000     4.441925783862428e-01  -1.167010038881265e+00   1.212144394885740e+00  -5.822165214192034e-01 
+ 1.30000   1.35000     3.887996603642165e-01  -1.050162223303335e+00   1.124811916672859e+00  -5.589836339097134e-01 
+ 1.35000   1.40000     3.390337060364931e-01  -9.418734088903716e-01   1.040964371586402e+00  -5.357994191924698e-01 
+ 1.40000   1.45000     2.944754715935416e-01  -8.417954673756753e-01   9.605944587075321e-01  -5.126021626348161e-01 
+ 1.45000   1.50000     2.547231091011973e-01  -7.495805377246831e-01   8.837041343123097e-01  -4.894084006401540e-01 
+ 1.50000   1.55000     2.193921665006639e-01  -6.648806872982532e-01   8.102928742162865e-01  -4.662137022401499e-01 
+ 1.55000   1.60000     1.881155876085119e-01  -5.873480026434257e-01   7.403608188802639e-01  -4.430192548969736e-01 
+ 1.60000   1.65000     1.605437121166791e-01  -5.166345651671265e-01   6.739079306457179e-01  -4.198247397295271e-01 
+ 1.65000   1.70000     1.363442755924710e-01  -4.523924576505264e-01   6.109342196862890e-01  -3.966302448046525e-01 
+ 1.70000   1.75000     1.152024094785598e-01  -3.942737625179323e-01   5.514396829655911e-01  -3.734357367327431e-01 
+ 1.75000   1.80000     9.682064109298556e-02  -3.419305622468687e-01   4.954243224556796e-01  -3.502412610050814e-01 
+ 1.80000   1.85000     8.091889362915568e-02  -2.950149394588388e-01   4.428881333049173e-01  -3.270466690521524e-01 
+ 1.85000   1.90000     6.723448615584450e-02  -2.531789761462382e-01   3.938311329470944e-01  -3.038525096489815e-01 
+ 1.90000   1.95000     5.552213361719424e-02  -2.160747566738963e-01   3.482532564997474e-01  -2.806567362816493e-01 
+ 1.95000   2.00000     4.555394683271358e-02  -1.833543565460339e-01   3.061547460574999e-01  -2.574669862094915e-01 
+ 2.00000   2.05000     3.711943249727945e-02  -1.546698843368550e-01   2.675346981260762e-01  -2.342547569335291e-01 
+ 2.05000   2.10000     3.002549318113522e-02  -1.296733252012490e-01   2.323964845860469e-01  -2.111264211590456e-01 
+ 2.10000   2.15000     2.409642732989298e-02  -1.080171249013370e-01   2.007275214121899e-01  -1.876849906079363e-01 
+ 2.15000   2.20000     1.917392926453063e-02  -8.935201018967760e-02   1.725747728209996e-01  -1.654120456388281e-01 
+ 2.20000   2.25000     1.511708918139437e-02  -7.333512324986877e-02   1.477629659751752e-01  -1.399085943430666e-01 
+ 2.25000   2.30000     1.180225185954600e-02  -5.960814110992430e-02   1.267766768237153e-01  -1.248141455245084e-01 
+ 2.30000   2.35000     9.123184727918517e-03  -4.786657951898662e-02   1.080545549950391e-01  -1.144016999179435e-01 
+ 2.35000   2.40000     6.985691926967031e-03  -3.791913676886723e-02   9.089430000734749e-02  -1.039025245215936e-01 
+ 2.40000   2.45000     5.303983022976843e-03  -2.960897570204447e-02   7.530892132910851e-02  -9.342657365112898e-02 
+ 2.45000   2.50000     4.000128219490994e-03  -2.277878287151705e-02   6.129493528143908e-02  -8.294445446689676e-02 
+ 2.50000   2.55000     3.004058357310380e-03  -1.727137275187488e-02   4.885326711140461e-02  -7.246378401186566e-02 
+ 2.55000   2.60000     2.253564914493667e-03  -1.292952442082343e-02   3.798369950962480e-02  -6.198348695378550e-02 
+ 2.60000   2.65000     1.694300006357332e-03  -9.596030622014324e-03   2.868617646655693e-02  -5.150024757871928e-02 
+ 2.65000   2.70000     1.279776385475669e-03  -7.113664832199032e-03   2.096113932974907e-02  -4.102840407463268e-02 
+ 2.70000   2.75000     9.713674416807600e-04  -5.325263929783863e-03   1.480687871855413e-02  -3.051391940360524e-02 
+ 2.75000   2.80000     7.383072020625023e-04  -4.073430453455492e-03   1.022979080801336e-02  -2.015860352934690e-02 
+ 2.80000   2.85000     5.576903309685933e-04  -3.201640899124261e-03   7.206000278611336e-03  -9.182003977967666e-03 
+ 2.85000   2.90000     4.144755362116619e-04  -2.549905901097882e-03   5.828699681916179e-03  -5.340332508223934e-03 
+ 2.90000   2.95000     3.008844487980307e-04  -2.007088426717945e-03   5.027649805682591e-03  -5.471827835446593e-03 
+ 2.95000   3.00000     2.124151734969087e-04  -1.545362154915533e-03   4.206875630365598e-03  -4.846955413196945e-03 
+ 3.00000   3.05000     1.450583854003966e-04  -1.161026757477951e-03   3.479832318386059e-03  -4.424749170225738e-03 
+ 3.05000   3.10000     9.515353467618610e-05  -8.462291444160396e-04   2.816119942852201e-03  -3.948245959607832e-03 
+ 3.10000   3.15000     5.938884656756348e-05  -5.942289948278771e-04   2.223883048911023e-03  -3.486264440305905e-03 
+ 3.15000   3.20000     3.480132139340902e-05  -3.979876732390697e-04   1.700943382865139e-03  -3.020493123377407e-03 
+ 3.20000   3.25000     1.877673454819614e-05  -2.505470333778857e-04   1.247869414358525e-03  -2.555359305648810e-03 
+ 3.25000   3.30000     9.049636501992091e-06  -1.449252867343995e-04   8.645655185112052e-04  -2.091465288742134e-03 
+ 3.30000   3.35000     3.703352800457375e-06  -7.415472454884521e-05   5.508457251998863e-04  -1.621974569344311e-03 
+ 3.35000   3.40000     1.169984064846783e-06  -3.123496129893876e-05   3.075495397982382e-04  -1.173630859097908e-03 
+ 3.40000   3.45000     2.304059920082036e-07  -9.282238762349291e-06   1.315049109335526e-04  -6.462958147356805e-04 
+ 3.45000   3.49977     1.426935438266028e-08  -9.789662795116126e-07   3.456053872320005e-05  -8.693781667849234e-04   1.321426185835016e-02  -8.204562015703792e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Element2>C</Element2>
+    <Md5sum>bcd627eb94638e28bfdd2e4c5e4567d8</Md5sum>
+    <Svn_Id>$Id: H-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/H-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>f649238242b767cf42dbbb7a70dca3ba</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>92684d92cdf0e0a9906deade03f5029f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/H-H.skf b/skfiles/shift/H-H.skf
new file mode 100644
index 0000000..4b6b946
--- /dev/null
+++ b/skfiles/shift/H-H.skf
@@ -0,0 +1,636 @@
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+Spline
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+0.465343   1.00000     7.484456719541654e-01  -2.163391568716146e+00   2.456592065672027e+00  -1.105212728501915e+00 
+ 1.00000   1.05000     1.250936502974655e-01  -4.843253379615647e-01   6.838629003240824e-01   3.064156999403157e-01 
+ 1.05000   1.10000     1.026253426126900e-01  -4.136409301796040e-01   7.298252553151298e-01  -8.901952238221315e-01 
+ 1.10000   1.15000     8.365658483901980e-02  -3.473348688267570e-01   5.962959717418099e-01  -4.942021145648630e-01 
+ 1.15000   1.20000     6.771880606271592e-02  -2.914117875118126e-01   5.221656545570807e-01  -5.249539577108130e-01 
+ 1.20000   1.25000     5.438801157880413e-02  -2.431323767389356e-01   4.434225609004587e-01  -4.413300242497953e-01 
+ 1.25000   1.30000     4.328478289107726e-02  -2.021000958307632e-01   3.772230572629894e-01  -3.884642448337927e-01 
+ 1.30000   1.35000     3.407427771209234e-02  -1.672912719407177e-01   3.189534205379204e-01  -3.269416258331937e-01 
+ 1.35000   1.40000     2.646622996317211e-02  -1.378479920806746e-01   2.699121766629413e-01  -2.692882111202794e-01 
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+ 1.90000   1.95000     1.078955701227844e-04  -2.389943732647790e-03   1.958891392839042e-02  -6.295175013494017e-02 
+ 1.95000   2.00000     2.950169954450343e-05  -9.031904658207982e-04   1.014615140814938e-02  -4.343304394302502e-02 
+ 2.00000   2.05000     4.278424280958838e-06  -2.143231545785474e-04   3.631194816695623e-03  -2.041185980582340e-02 
+ 2.05000   2.08059     8.877111804260528e-08  -4.292621452660740e-06   5.694158458221243e-04  -5.933443708458789e-02   2.146743769938474e+00  -2.507379415195441e+01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Md5sum>92684d92cdf0e0a9906deade03f5029f</Md5sum>
+    <Svn_Id>$Id: H-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/H-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-H.skf">
+           <Element1>C</Element1>
+           <Element2>H</Element2>
+           <Md5sum>f54e69c1a7ee0a376719fb8e18cd3aaa</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-C.skf">
+           <Element1>H</Element1>
+           <Element2>C</Element2>
+           <Md5sum>bcd627eb94638e28bfdd2e4c5e4567d8</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-N.skf">
+           <Element1>H</Element1>
+           <Element2>N</Element2>
+           <Md5sum>ea9fca9508344921230d7819c411d756</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-O.skf">
+           <Element1>H</Element1>
+           <Element2>O</Element2>
+           <Md5sum>01a09a272ce441068878887baf1ca7c5</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-H.skf">
+           <Element1>N</Element1>
+           <Element2>H</Element2>
+           <Md5sum>baa7b00aab98f3d8d331077b0e1dc195</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-H.skf">
+           <Element1>O</Element1>
+           <Element2>H</Element2>
+           <Md5sum>1d074447c8725b08a1fc771df72e03c0</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/H-N.skf b/skfiles/shift/H-N.skf
new file mode 100644
index 0000000..fb8dffd
--- /dev/null
+++ b/skfiles/shift/H-N.skf
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+ 1.40000   1.45000     2.749208462801146e-01  -9.707614507088631e-01   1.775040472103139e+00  -2.132880123166699e+00 
+ 1.45000   1.50000     2.305537649095334e-01  -8.092540044222993e-01   1.455108453628134e+00  -1.836923861285832e+00 
+ 1.50000   1.55000     1.934992203398280e-01  -6.775200880191296e-01   1.179569874435259e+00  -1.541190896924068e+00 
+ 1.55000   1.60000     1.623794917628442e-01  -5.711220323025341e-01   9.483912398966485e-01  -1.245202170551781e+00 
+ 1.60000   1.65000     1.360387179761401e-01  -4.856219245920075e-01   7.616109143138813e-01  -9.500131947097590e-01 
+ 1.65000   1.70000     1.135428973829858e-01  -4.165859321209428e-01   6.191089351074179e-01  -6.518809787476241e-01 
+ 1.70000   1.75000     9.417988799236371e-02  -3.595641459508081e-01   5.213267882952742e-01  -3.626379049968176e-01 
+ 1.75000   1.80000     7.745966792743687e-02  -3.101512514087568e-01   4.669311025457515e-01  -2.979643675134637e-01 
+ 1.80000   1.85000     6.308218756742422e-02  -2.656928739105326e-01   4.222364474187320e-01  -2.933459995229012e-01 
+ 1.85000   1.90000     5.081646674050404e-02  -2.256693241650811e-01   3.782345474902967e-01  -2.744335183868691e-01 
+ 1.90000   1.95000     4.044428271117741e-02  -1.899041208039531e-01   3.370695197322665e-01  -2.593511333240581e-01 
+ 1.95000   2.00000     3.175933157864490e-02  -1.581423023306568e-01   2.981668497336578e-01  -2.432424771138858e-01 
+ 2.00000   2.05000     2.456722827680697e-02  -1.301499359356452e-01   2.616804781665749e-01  -2.274088094199294e-01 
+ 2.05000   2.10000     1.868550657426367e-02  -1.056874541896372e-01   2.275691567535856e-01  -2.115014588087553e-01 
+ 2.10000   2.15000     1.394361907431466e-02  -8.451679945534424e-02   1.958439379322721e-01  -1.956138513501358e-01 
+ 2.15000   2.20000     1.018293721495937e-02  -6.639950954724309e-02   1.665018602297519e-01  -1.797209541974712e-01 
+ 2.20000   2.25000     7.256751268896898e-03  -5.109723068074887e-02   1.395437171001310e-01  -1.638294726707147e-01 
+ 2.25000   2.30000     5.030270343525950e-03  -3.837158001576617e-02   1.149692961995239e-01  -1.479376183315695e-01 
+ 2.30000   2.35000     3.380622380945010e-03  -2.798418253330058e-02   9.277865344978856e-02  -1.320458396186142e-01 
+ 2.35000   2.40000     2.196854157952120e-03  -1.969666098546130e-02   7.297177750699632e-02  -1.161541312114900e-01 
+ 2.40000   2.45000     1.379931286045112e-03  -1.327063921884786e-02   5.554865782527288e-02  -1.002620659565457e-01 
+ 2.45000   2.50000     8.427382114213310e-04  -8.467738930994641e-03   4.050934793179094e-02  -8.437135778435703e-02 
+ 2.50000   2.55000     5.100782149780325e-04  -5.049589321198234e-03   2.785364426413743e-02  -6.847557813242074e-02 
+ 2.55000   2.60000     3.186734123119123e-04  -2.777791730777654e-03   1.758230754427435e-02  -5.259872731286939e-02 
+ 2.60000   2.65000     2.171647537196064e-04  -1.414051431196733e-03   9.692498447343902e-03  -3.665123264819194e-02 
+ 2.65000   2.70000     1.661120241971056e-04  -7.196858313237844e-04   4.194813550115130e-03  -2.096738452717989e-02 
+ 2.70000   2.75000     1.379938434403066e-04  -4.574598602661200e-04   1.049705871038130e-03  -4.323558949797428e-03 
+ 2.75000   2.80000     1.172046702358713e-04  -3.849159652857878e-04   4.011720285685183e-04   4.034243218167325e-04 
+ 2.80000   2.85000     9.901223008323040e-05  -3.417730800153106e-04   4.616856768410280e-04  -4.251069250818109e-04 
+ 2.85000   2.90000     8.302465190893213e-05  -2.987928142693212e-04   3.979196380787560e-04  -1.892767025477221e-04 
+ 2.90000   2.95000     6.905615070284454e-05  -2.604204257305537e-04   3.695281326965978e-04  -2.386412762032470e-04 
+ 2.95000   3.00000     5.692911958853289e-05  -2.252574220324181e-04   3.337319412661106e-04  -2.115881345338397e-04 
+ 3.00000   3.05000     4.647412982326056e-05  -1.934711389148109e-04   3.019937210860347e-04  -2.050110579734155e-04 
+ 3.05000   3.10000     3.752993079798846e-05  -1.648093497410082e-04   2.712420623900225e-04  -1.929474363030810e-04 
+ 3.10000   3.15000     2.994345003737518e-05  -1.391322492742789e-04   2.422999469445602e-04  -1.823539299628534e-04 
+ 3.15000   3.20000     2.356979319977730e-05  -1.162699090545443e-04   2.149468574501323e-04  -1.713665074119009e-04 
+ 3.20000   3.25000     1.827224407724890e-05  -9.606047211512027e-05   1.892418813383470e-04  -1.604846343744126e-04 
+ 3.25000   3.30000     1.392226459554197e-05  -7.833991873909372e-05   1.651691861821852e-04  -1.495744794930977e-04 
+ 3.30000   3.35000     1.039949481410612e-05  -6.294480871707349e-05   1.427330142582206e-04  -1.386719024738234e-04 
+ 3.35000   3.40000     7.591752926088754e-06  -4.971154655980504e-05   1.219322288871470e-04  -1.277672958509435e-04 
+ 3.40000   3.45000     5.395035258335009e-06  -3.847657838997245e-05   1.027671345095056e-04  -1.168632297792387e-04 
+ 3.45000   3.50000     3.713516271387738e-06  -2.907633916236613e-05   8.523765004261966e-05  -1.059590311076439e-04 
+ 3.50000   3.55000     2.459548559487529e-06  -2.134726689141152e-05   6.934379537647314e-05  -9.505482228218570e-05 
+ 3.55000   3.60000     1.553662850572865e-06  -1.512579852088062e-05   5.508557203414534e-05  -8.415078667663956e-05 
+ 3.60000   3.65000     9.245680062796147e-07  -1.024837221754086e-05   4.246295403264934e-05  -7.324606833924959e-05 
+ 3.65000   3.70000     5.091510219417899e-07  -6.551422326820310e-06   3.147604378176194e-05  -6.234390771411466e-05 
+ 3.70000   3.75000     2.524770265909139e-07  -3.871397256499964e-06   2.212445762464469e-05  -5.143219896950951e-05 
+ 3.75000   3.80000     1.077892829563391e-07  -2.044692986306822e-06   1.440962777921829e-05  -4.055612499275863e-05 
+ 3.80000   3.85000     3.650918746494905e-08  -9.079011458306857e-07   8.326209030304516e-06  -2.954706006037160e-05 
+ 3.85000   3.90000     8.236270241629537e-09  -2.968831932530189e-07   3.894150021248753e-06  -1.903432418466260e-05 
+ 3.90000   3.95000     7.481951090176605e-10  -5.022562251311340e-08   1.039001393549373e-06  -6.669263040469910e-06 
+ 3.95000   3.96087     7.595871766860954e-13   3.655044038299623e-09   3.861193747888144e-08  -2.021734808703214e-04   2.456284904117170e-02  -8.455035025597960e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Element2>N</Element2>
+    <Md5sum>ea9fca9508344921230d7819c411d756</Md5sum>
+    <Svn_Id>$Id: H-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/H-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>92684d92cdf0e0a9906deade03f5029f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>2621161e8ce5da8aa800e168ac312668</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/H-O.skf b/skfiles/shift/H-O.skf
new file mode 100644
index 0000000..c4d3660
--- /dev/null
+++ b/skfiles/shift/H-O.skf
@@ -0,0 +1,637 @@
+0.020000 519
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+Spline
+43  3.46954
+2.940860595667882e+00  2.851796639622845e+00  -4.797241549789888e-02
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+ 3.35000   3.40000    -1.596738594146214e-07   5.339030861433193e-06  -6.523257953942676e-05   3.001528350646588e-04 
+ 3.40000   3.45000    -1.828466080844651e-08   1.066919170475466e-06  -2.020965427972810e-05   1.227912459853519e-04 
+ 3.45000   3.46954    -1.139322358244960e-10  -3.311191260720569e-08  -1.790967381925211e-06   9.480203500779017e-04  -6.130105693516473e-02   1.161444893948221e+00 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Element2>O</Element2>
+    <Md5sum>01a09a272ce441068878887baf1ca7c5</Md5sum>
+    <Svn_Id>$Id: H-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/H-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>92684d92cdf0e0a9906deade03f5029f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>591a8e3166ae757920a537e032a8502f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/N-C.skf b/skfiles/shift/N-C.skf
new file mode 100644
index 0000000..db4c26f
--- /dev/null
+++ b/skfiles/shift/N-C.skf
@@ -0,0 +1,653 @@
+0.020000 519
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+ 2.95000   3.00000     2.169439480743024e-03  -3.694831194849978e-02   8.830548576585269e-02  -1.039120356339811e-01 
+ 3.00000   3.05000     5.297985932784244e-04  -2.889710363916939e-02   7.271868042075558e-02  -6.801405611257995e-02 
+ 3.05000   3.10000    -7.417616446422249e-04  -2.213534101793821e-02   6.251657200386862e-02  -5.325768189284091e-02 
+ 3.10000   3.15000    -1.698894475766073e-03  -1.628311643174762e-02   5.452791971994244e-02  -5.253851630088648e-02 
+ 3.15000   3.20000    -2.383297812591207e-03  -1.122436333201004e-02   4.664714227480950e-02  -4.838211695060039e-02 
+ 3.20000   3.25000    -2.833945888123512e-03  -6.922514981658576e-03   3.938982473221940e-02  -4.514672161006911e-02 
+ 3.25000   3.30000    -3.087240415577151e-03  -3.322132920512165e-03   3.261781649070906e-02  -4.166454398890017e-02 
+ 3.30000   3.35000    -3.177010588374599e-03  -3.728353513580208e-04   2.636813489237405e-02  -3.824849148045827e-02 
+ 3.35000   3.40000    -3.134513080146621e-03   1.977114451775959e-03   2.063086117030528e-02  -3.481472080178111e-02 
+ 3.40000   3.45000    -2.988432044732283e-03   3.779090162793124e-03   1.540865305003814e-02  -3.138569769136343e-02 
+ 3.45000   3.50000    -2.764879116178951e-03   5.084562735111717e-03   1.070079839633360e-02  -2.795540247803149e-02 
+ 3.50000   3.55000    -2.487393408742286e-03   5.944977056159839e-03   6.507488024628888e-03  -2.452544810820702e-02 
+ 3.55000   3.60000    -2.176941516886249e-03   6.411784997811173e-03   2.828670808397847e-03  -2.109540246719315e-02 
+ 3.60000   3.65000    -1.851917515283093e-03   6.536436560147010e-03  -3.356395616811428e-04  -1.766538106746988e-02 
+ 3.65000   3.70000    -1.528142958813380e-03   6.370382245972872e-03  -2.985446721801616e-03  -1.423535397381022e-02 
+ 3.70000   3.75000    -1.218866882565965e-03   5.965072418989132e-03  -5.120749817873161e-03  -1.080532541439033e-02 
+ 3.75000   3.80000    -9.347658018379916e-04   5.371957496593890e-03  -6.741548630031704e-03  -7.375308412417700e-03 
+ 3.80000   3.85000    -6.839437121349294e-04   4.642487820497590e-03  -7.847844891894355e-03  -3.945246645773762e-03 
+ 3.85000   3.90000    -4.719320891705065e-04   3.828113981464847e-03  -8.439631888760422e-03  -5.153523809387652e-04 
+ 3.90000   3.95000    -3.016898888667831e-04   2.980285649731767e-03  -8.516934745901237e-03   2.915167126771169e-03 
+ 3.95000   4.00000    -1.736035473541009e-04   2.150455928592422e-03  -8.079659676885559e-03   6.343353164733992e-03 
+ 4.00000   4.05000    -8.548698097110216e-05   1.390065109639374e-03  -7.128156702175464e-03   9.780247838726166e-03 
+ 4.05000   4.10000    -3.258158626473148e-05   7.506012982122759e-04  -5.661119526366544e-03   1.318464143850496e-02 
+ 4.10000   4.15000    -7.556239990220981e-06   2.833741563644099e-04  -3.683423310590808e-03   1.670789239834349e-02 
+ 4.15000   4.20086    -5.076038986845422e-07   4.034101829290359e-05  -1.177239450839249e-03   1.445110054228988e-02  -5.017628885846870e-02  -1.892281296249667e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Element2>C</Element2>
+    <Md5sum>c777576b0471e852ce338750c95b5bde</Md5sum>
+    <Svn_Id>$Id: N-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/N-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>f649238242b767cf42dbbb7a70dca3ba</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>2621161e8ce5da8aa800e168ac312668</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/N-H.skf b/skfiles/shift/N-H.skf
new file mode 100644
index 0000000..865ba74
--- /dev/null
+++ b/skfiles/shift/N-H.skf
@@ -0,0 +1,650 @@
+0.020000 519
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+ 3.45000   3.50000     3.713516271387738e-06  -2.907633916236613e-05   8.523765004261966e-05  -1.059590311076439e-04 
+ 3.50000   3.55000     2.459548559487529e-06  -2.134726689141152e-05   6.934379537647314e-05  -9.505482228218570e-05 
+ 3.55000   3.60000     1.553662850572865e-06  -1.512579852088062e-05   5.508557203414534e-05  -8.415078667663956e-05 
+ 3.60000   3.65000     9.245680062796147e-07  -1.024837221754086e-05   4.246295403264934e-05  -7.324606833924959e-05 
+ 3.65000   3.70000     5.091510219417899e-07  -6.551422326820310e-06   3.147604378176194e-05  -6.234390771411466e-05 
+ 3.70000   3.75000     2.524770265909139e-07  -3.871397256499964e-06   2.212445762464469e-05  -5.143219896950951e-05 
+ 3.75000   3.80000     1.077892829563391e-07  -2.044692986306822e-06   1.440962777921829e-05  -4.055612499275863e-05 
+ 3.80000   3.85000     3.650918746494905e-08  -9.079011458306857e-07   8.326209030304516e-06  -2.954706006037160e-05 
+ 3.85000   3.90000     8.236270241629537e-09  -2.968831932530189e-07   3.894150021248753e-06  -1.903432418466260e-05 
+ 3.90000   3.95000     7.481951090176605e-10  -5.022562251311340e-08   1.039001393549373e-06  -6.669263040469910e-06 
+ 3.95000   3.96087     7.595871766860954e-13   3.655044038299623e-09   3.861193747888144e-08  -2.021734808703214e-04   2.456284904117170e-02  -8.455035025597960e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Element2>H</Element2>
+    <Md5sum>baa7b00aab98f3d8d331077b0e1dc195</Md5sum>
+    <Svn_Id>$Id: N-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/N-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>92684d92cdf0e0a9906deade03f5029f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>2621161e8ce5da8aa800e168ac312668</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/N-N.skf b/skfiles/shift/N-N.skf
new file mode 100644
index 0000000..450eab9
--- /dev/null
+++ b/skfiles/shift/N-N.skf
@@ -0,0 +1,662 @@
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.759022595395E-05   1.601739739008E-06   0.000000000000E+00  -1.460033582638E-05   3.234188943210E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -9.925270373803E-06  -4.964570779498E-06   0.000000000000E+00   3.561975119973E-05  -4.438525250951E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.704916589468E-05   1.632021070459E-06   0.000000000000E+00  -1.497786133664E-05   3.214394567160E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -8.829060295695E-06  -4.973070024491E-06   0.000000000000E+00   3.597403178909E-05  -4.392755345004E-05
+Spline
+49  4.20086
+3.126059534621875e+00  4.962253099041846e+00  3.140142014521397e-02
+ 1.78023   1.80000     5.786501485024738e-01  -1.710732105090908e+00   2.673925204151593e+00  -3.954654646662430e+00 
+ 1.80000   1.85000     5.458435279488038e-01  -1.609642167230193e+00   2.439374637058044e+00  -3.338564391670992e+00 
+ 1.85000   1.90000     4.710425356309803e-01  -1.390743936461921e+00   1.938589978307394e+00  -2.572505734843291e+00 
+ 1.90000   1.95000     4.060302505367975e-01  -1.216178731642507e+00   1.552714118080902e+00  -1.843756314213566e+00 
+ 1.95000   2.00000     3.488726297105976e-01  -1.074735492191019e+00   1.276150670948867e+00  -1.080529940773428e+00 
+ 2.00000   2.05000     2.981911655358221e-01  -9.552243996519325e-01   1.114071179832853e+00  -5.157750733959021e-01 
+ 2.05000   2.10000     2.531506516186333e-01  -8.476855947191169e-01   1.036704918823468e+00  -5.629717242202965e-01 
+ 2.10000   2.15000     2.132877627142084e-01  -7.482373907684218e-01   9.522591601904227e-01  -5.137565140458396e-01 
+ 2.15000   2.20000     1.781923215120078e-01  -6.568646486047237e-01   8.751956830835470e-01  -4.991355324959352e-01 
+ 2.20000   2.25000     1.474746863479183e-01  -5.730885967900881e-01   8.003253532091563e-01  -4.752450553233939e-01 
+ 2.25000   2.30000     1.207616642595215e-01  -4.966203993840981e-01   7.290385949106475e-01  -4.538383320168028e-01 
+ 2.30000   2.35000     9.769651098609114e-02  -4.271203273831596e-01   6.609628451081273e-01  -4.317660888677013e-01 
+ 2.35000   2.40000     7.793893096859492e-02  -3.642622885388543e-01   5.961979317779718e-01  -4.098721712236767e-01 
+ 2.40000   2.45000     6.116507734969422e-02  -3.077165366452349e-01   5.347171060944205e-01  -3.879304714032026e-01 
+ 2.45000   2.50000     4.706755197374306e-02  -2.571543045713167e-01   4.765275353839398e-01  -3.660015747799289e-01 
+ 2.50000   2.55000     3.535540538678962e-02  -2.122465628437723e-01   4.216272991669506e-01  -3.440692475491577e-01 
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+ 2.70000   2.75000     7.117322409175234e-03  -8.258114630100495e-02   2.349241187827909e-01  -2.563429910971496e-01 
+ 2.75000   2.80000     3.543532517194831e-03  -6.101130685595455e-02   1.964726701182186e-01  -2.344113890631339e-01 
+ 2.80000   2.85000     9.548474260597656e-04  -4.312212526210625e-02   1.613109617587486e-01  -2.124797894375661e-01 
+ 2.85000   2.90000    -8.245414063283787e-04  -2.858462750701306e-02   1.294389933431136e-01  -1.905481764285265e-01 
+ 2.90000   2.95000    -1.953993820374811e-03  -1.706983949591569e-02   1.008567668788347e-01  -1.686166145417381e-01 
+ 2.95000   3.00000    -2.576420954791228e-03  -8.248787417095216e-03   7.556427469757385e-02  -1.466848615521013e-01 
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+ 3.60000   3.65000    -2.547134753341041e-04   1.695668750179443e-03  -4.228196306799627e-03   4.500907602472729e-03 
+ 3.65000   3.70000    -1.799379151418222e-04   1.306605926518027e-03  -3.553060166428720e-03   4.110642852157843e-03 
+ 3.70000   3.75000    -1.229764388754726e-04   9.821297312663376e-04  -2.936463738605041e-03   3.719646377709752e-03 
+ 3.75000   3.80000    -8.074615586145473e-05   7.163807052386575e-04  -2.378516781948580e-03   3.328852079470572e-03 
+ 3.80000   3.85000    -5.045730604445957e-05   5.034954176398295e-04  -1.879188970027996e-03   2.937980800539196e-03 
+ 3.85000   3.90000    -2.961325998747060e-05   3.376113766410730e-04  -1.438491849947114e-03   2.547215268135610e-03 
+ 3.90000   3.95000    -1.601051887176782e-05   2.128663061573791e-04  -1.056409559726774e-03   2.156103730358437e-03 
+ 3.95000   4.00000    -7.738714496920965e-06   1.233961281623896e-04  -7.329940001730066e-04   1.766270467510714e-03 
+ 4.00000   4.05000    -3.180609280795175e-06   6.334375665141941e-05  -4.680534300464005e-04   1.371670110344048e-03 
+ 4.05000   4.10000    -1.012096259547205e-06   2.682593947435983e-05  -2.623029134947940e-04   9.948598555035535e-04 
+ 4.10000   4.15000    -2.021990876282555e-07   8.057097041157120e-06  -1.130739351692615e-04   5.516562856795903e-04 
+ 4.15000   4.20086    -1.307203778360376e-08   8.871256668278545e-07  -3.032549231732178e-05   7.246611647948467e-04  -1.053011446659119e-02   6.323174196172654e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Md5sum>2621161e8ce5da8aa800e168ac312668</Md5sum>
+    <Svn_Id>$Id: N-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/N-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-N.skf">
+           <Element1>C</Element1>
+           <Element2>N</Element2>
+           <Md5sum>60d1ae7ca041b5a5c78e7e98cb3e8057</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-N.skf">
+           <Element1>H</Element1>
+           <Element2>N</Element2>
+           <Md5sum>ea9fca9508344921230d7819c411d756</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-C.skf">
+           <Element1>N</Element1>
+           <Element2>C</Element2>
+           <Md5sum>c777576b0471e852ce338750c95b5bde</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-H.skf">
+           <Element1>N</Element1>
+           <Element2>H</Element2>
+           <Md5sum>baa7b00aab98f3d8d331077b0e1dc195</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-O.skf">
+           <Element1>N</Element1>
+           <Element2>O</Element2>
+           <Md5sum>c2cabf16228a6369fde48f689e866333</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-N.skf">
+           <Element1>O</Element1>
+           <Element2>N</Element2>
+           <Md5sum>17512f48e73953ac1ce8a182b88646c9</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/N-O.skf b/skfiles/shift/N-O.skf
new file mode 100644
index 0000000..d9f95f4
--- /dev/null
+++ b/skfiles/shift/N-O.skf
@@ -0,0 +1,641 @@
+0.020000 519
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+ 3.75000   3.80000    -3.361063958817745e-07   1.036714632388318e-05  -1.172933858511265e-04   5.051816373405812e-04 
+ 3.80000   3.85000    -4.783483964785956e-08   2.426670018824906e-06  -4.151614025003955e-05   2.350136450083923e-04 
+ 3.85000   3.87961    -9.149837056640978e-10   3.765833138388953e-08  -6.264093498780515e-06   7.293979200278916e-04  -2.768385684965402e-02   3.355194196258382e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Element2>O</Element2>
+    <Md5sum>c2cabf16228a6369fde48f689e866333</Md5sum>
+    <Svn_Id>$Id: N-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/N-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>2621161e8ce5da8aa800e168ac312668</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>591a8e3166ae757920a537e032a8502f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/O-C.skf b/skfiles/shift/O-C.skf
new file mode 100644
index 0000000..54cadd5
--- /dev/null
+++ b/skfiles/shift/O-C.skf
@@ -0,0 +1,650 @@
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   3.002439511579E-06   1.601754367884E-06   0.000000000000E+00  -8.389224668175E-06   3.137339844622E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.529594156048E-05  -4.704932169891E-06   0.000000000000E+00   2.350005291318E-05  -4.017440382948E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.600007704710E-06   1.604064492446E-06   0.000000000000E+00  -8.295073830045E-06   3.122527339256E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.596508181047E-05  -4.665746811276E-06   0.000000000000E+00   2.331069775033E-05  -3.979821685428E-05
+Spline
+56  4.20086
+1.844995441173661e+00  3.289769061205249e+00  -4.607114190164550e-01
+ 1.41375   1.45000     1.515945032074427e+00  -3.646922141029184e+00   3.364277362257066e+00  -1.414790521324409e+00 
+ 1.45000   1.50000     1.388097581968569e+00  -3.408589401773831e+00   3.210418893063037e+00  -1.369952933030005e+00 
+ 1.50000   1.55000     1.225522914995906e+00  -3.097822159465252e+00   3.004925953108536e+00  -1.322454622004924e+00 
+ 1.55000   1.60000     1.077978815077664e+00  -2.807247973819436e+00   2.806557759807797e+00  -1.275724253481724e+00 
+ 1.60000   1.65000     9.444733452545261e-01  -2.536160129739768e+00   2.615199121785539e+00  -1.228788115385278e+00 
+ 1.65000   1.70000     8.240497380575788e-01  -2.283856128426605e+00   2.430880904477748e+00  -1.181907113079845e+00 
+ 1.70000   1.75000     7.157863955083078e-01  -2.049632341326929e+00   2.253594837515771e+00  -1.135011337183551e+00 
+ 1.75000   1.80000     6.187968891186028e-01  -1.832785442604228e+00   2.083343136938238e+00  -1.088119519858876e+00 
+ 1.80000   1.85000     5.322299598907545e-01  -1.632612025309346e+00   1.920125208959406e+00  -1.041226641839107e+00 
+ 1.85000   1.90000     4.552695183174558e-01  -1.448408704227198e+00   1.763941212683540e+00  -9.943340480295584e-01 
+ 1.90000   1.95000     3.871346443818012e-01  -1.279472088319067e+00   1.614791105479107e+00  -9.474413780684312e-01 
+ 1.95000   2.00000     3.270795875572871e-01  -1.125098788106669e+00   1.472674898768842e+00  -9.005487285113366e-01 
+ 2.00000   2.05000     2.743937668078117e-01  -9.845854136936198e-01   1.337592589492141e+00  -8.536560734880924e-01 
+ 2.05000   2.10000     2.284017705876752e-01  -8.572285752955668e-01   1.209544178468928e+00  -8.067634199166860e-01 
+ 2.10000   2.15000     1.884633568415794e-01  -7.423248830980486e-01   1.088529665481424e+00  -7.598707660132765e-01 
+ 2.15000   2.20000     1.539734530046290e-01  -6.391709472950060e-01   9.745490505794334e-01  -7.129781119892027e-01 
+ 2.20000   2.25000     1.243621560023285e-01  -5.470633780769812e-01   8.676023337810524e-01  -6.660854587685440e-01 
+ 2.25000   2.30000     9.909473225058610e-02  -4.652987856396404e-01   7.676895149657712e-01  -6.191928024547473e-01 
+ 2.30000   2.35000     7.767161765571173e-02  -3.931737801614741e-01   6.748105945975594e-01  -5.723001577297555e-01 
+ 2.35000   2.40000     5.962841761441562e-02  -3.299849718846910e-01   5.889655709380957e-01  -5.254074697188967e-01 
+ 2.40000   2.45000     4.453590701381149e-02  -2.750289708137734e-01   5.101544504802614e-01  -4.785149432712599e-01 
+ 2.45000   2.50000     3.200003023141451e-02  -2.276023878402814e-01   4.383772089895721e-01  -4.316218138659471e-01 
+ 2.50000   2.55000     2.166190113514116e-02  -1.870018305453189e-01   3.736339369096802e-01  -3.847309347201373e-01 
+ 2.55000   2.60000     1.319780308330942e-02  -1.525239188647521e-01   3.159242967016598e-01  -3.378316574741148e-01 
+ 2.60000   2.65000     6.319188924641672e-03  -1.234652266256418e-01   2.652495480805424e-01  -2.909637224227373e-01 
+ 2.65000   2.70000     7.726809982581129e-04  -9.912249973575818e-02   2.216049897171319e-01  -2.439788166147649e-01 
+ 2.70000   2.75000    -3.659928866313833e-03  -7.879184188865562e-02   1.850081672249170e-01  -1.974304517363192e-01 
+ 2.75000   2.80000    -7.161679349151351e-03  -6.177175355418638e-02   1.553935994644692e-01  -1.492528937900461e-01 
+ 2.80000   2.85000    -9.880439639923244e-03  -4.735179031116485e-02   1.330056653959624e-01  -1.057458235290817e-01 
+ 2.85000   2.90000    -1.192873321993273e-02  -3.484431744803666e-02   1.171437918666000e-01  -9.278314753373629e-02 
+ 2.90000   2.95000    -1.338968750610977e-02  -2.382581186787972e-02   1.032263197365396e-01  -9.012443167168545e-02 
+ 2.95000   3.00000    -1.433417785412137e-02  -1.417911313176335e-02   8.970765498578674e-02  -8.441257158452825e-02 
+ 3.00000   3.05000    -1.482941594469314e-02  -5.841441920068665e-03   7.704576924810755e-02  -7.951879905005113e-02 
+ 3.05000   3.10000    -1.493881346745756e-02   1.266744011866684e-03   6.511794939059992e-02  -7.440582053014522e-02 
+ 3.10000   3.15000    -1.472198212095399e-02   7.220495296950617e-03   5.395707631107808e-02  -6.935157839899343e-02 
+ 3.15000   3.20000    -1.423473361262864e-02   1.209606609006596e-02   4.355433955122910e-02  -6.428159669852040e-02 
+ 3.20000   3.25000    -1.352907965883458e-02   1.596938806994998e-02   3.391210004645099e-02  -5.921583688640190e-02 
+ 3.25000   3.30000    -1.265323198483176e-02   1.891647929794706e-02   2.502972451349074e-02  -5.414892909017670e-02 
+ 3.30000   3.35000    -1.165160232478695e-02   2.101333478111980e-02   1.690738514996426e-02  -4.908239134222159e-02 
+ 3.35000   3.40000    -1.056480242177383e-02   2.233595536104957e-02   9.545026448630983e-03  -4.401552138503317e-02 
+ 3.40000   3.45000    -9.429644027772903e-03   2.296034159552492e-02   2.942698240876031e-03  -3.894961021673474e-02 
+ 3.45000   3.50000    -8.279138903671553e-03   2.296248934298701e-02  -2.899743291634210e-03  -3.388019610186295e-02 
+ 3.50000   3.55000    -7.142498819264024e-03   2.241841354305962e-02  -7.981772706913635e-03  -2.882383498479762e-02 
+ 3.55000   3.60000    -6.045135553251431e-03   2.140405750998228e-02  -1.230534795463326e-02  -2.371876482249163e-02 
+ 3.60000   3.65000    -5.008660893241706e-03   1.999563197835026e-02  -1.586316267800703e-02  -1.879547784396596e-02 
+ 3.65000   3.70000    -4.050886635749710e-03   1.826834962671982e-02  -1.868248435460191e-02  -1.319376717508508e-02 
+ 3.70000   3.75000    -3.185824586197105e-03   1.630114793744648e-02  -2.066154943086468e-02  -1.012396808399974e-02 
+ 3.75000   3.80000    -2.423686558912445e-03   1.415906323373002e-02  -2.218014464346464e-02   2.395053627474959e-03 
+ 3.80000   3.85000    -1.770884377131174e-03   1.195901167158962e-02  -2.182088659934340e-02  -2.035090356341173e-02 
+ 3.85000   3.90000    -1.230029872995475e-03   9.624291234929683e-03  -2.487352213385517e-02   8.851383223211970e-02 
+ 3.90000   3.95000    -7.999348875546153e-04   7.800792763285068e-03  -1.159644729903726e-02  -2.937992250117180e-01 
+ 3.95000   4.00000    -4.756112707644186e-04   4.437653845793426e-03  -5.566633105079520e-02   1.156988196910540e+00 
+ 4.00000   4.05000    -2.482708814879192e-04   7.548432217542912e-03   1.178818984857851e-01  -4.233448504787425e+00 
+ 4.05000   4.10000    -1.053255874947367e-04  -1.241424171978408e-02  -5.171353772323264e-01   1.590791080882685e+01 
+ 4.10000   4.15000    -3.038726546140957e-05   5.518155162318404e-02   1.869051244091693e+00  -5.923668981518682e+01 
+ 4.15000   4.20086    -3.267800971470947e-06  -2.021884975815578e-01  -7.016452228186457e+00   8.830976939097059e+02  -2.043941784372428e+04   1.440406241672197e+05 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Element2>C</Element2>
+    <Md5sum>8f3ec7447034363b1a8b72c6adc612a2</Md5sum>
+    <Svn_Id>$Id: O-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/O-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>f649238242b767cf42dbbb7a70dca3ba</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>591a8e3166ae757920a537e032a8502f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/O-H.skf b/skfiles/shift/O-H.skf
new file mode 100644
index 0000000..9917528
--- /dev/null
+++ b/skfiles/shift/O-H.skf
@@ -0,0 +1,637 @@
+0.020000 519
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+ 1.50000   1.55000     1.628742474353091e-01  -6.076628798651903e-01   9.609428095917548e-01  -8.386031704997935e-01 
+ 1.55000   1.60000     1.347886350697165e-01  -5.178581226847632e-01   8.351523340167857e-01  -7.576538421941860e-01 
+ 1.60000   1.65000     1.108889030402460e-01  -4.400252930995409e-01   7.215042576876577e-01  -6.764761315998888e-01 
+ 1.65000   1.70000     9.060683951303819e-02  -3.729484383177746e-01   6.200328379476747e-01  -5.953547400243181e-01 
+ 1.70000   1.75000     7.343508034951560e-02  -3.154103150731894e-01   5.307296269440269e-01  -5.142364546639188e-01 
+ 1.75000   1.80000     5.892710910638319e-02  -2.661941257887661e-01   4.535941587444390e-01  -4.330494254222587e-01 
+ 1.80000   1.85000     4.669725703562819e-02  -2.240825806049891e-01   3.886367449311002e-01  -3.521342654911793e-01 
+ 1.85000   1.90000     3.642070308452008e-02  -1.878599131030629e-01   3.358166051074232e-01  -2.702003721987125e-01 
+ 1.90000   1.95000     2.783347389561069e-02  -1.563047553838110e-01   2.952865492776165e-01  -2.074586996749885e-01 
+ 1.95000   2.00000     2.073052016215480e-02  -1.283320407036117e-01   2.641677443263682e-01  -2.097041380376113e-01 
+ 2.00000   2.05000     1.494812447053543e-02  -1.034880473062570e-01   2.327121236207265e-01  -1.951116641109940e-01 
+ 2.05000   2.10000     1.033111345626053e-02  -8.168017242501686e-02   2.034453740040775e-01  -1.868959485562830e-01 
+ 2.10000   2.15000     6.732356276450332e-03  -6.273735463878115e-02   1.754109817206349e-01  -1.769701196901814e-01 
+ 2.15000   2.20000     4.011894733851598e-03  -4.652353236439407e-02   1.488654637671078e-01  -1.675079856975050e-01 
+ 2.20000   2.25000     2.036943276837467e-03  -3.289329588041452e-02   1.237392659124819e-01  -1.579011855229337e-01 
+ 2.25000   2.30000     6.818889994075831e-04  -2.170362818058836e-02   1.000540880840419e-01  -1.484093552018667e-01 
+ 2.30000   2.35000    -1.717083588119613e-04  -1.281128953619820e-02   7.779268480376199e-02  -1.386023116493531e-01 
+ 2.35000   2.40000    -6.351164125686370e-04  -6.071538393192120e-03   5.700233805635891e-02  -1.299411511687599e-01 
+ 2.40000   2.45000    -8.124301309834405e-04  -1.345863221321941e-03   3.751116538104499e-02  -1.170116716320461e-01 
+ 2.45000   2.50000    -8.005718375509304e-04   1.527665779542223e-03   1.995941463623798e-02  -1.200095852476572e-01 
+ 2.50000   2.55000    -6.892912101391820e-04   2.623535353808591e-03   1.957976849089464e-03  -4.718136258878659e-02 
+ 2.55000   2.60000    -5.591171706496275e-04   2.465472819301640e-03  -5.119227539228499e-03   1.255039906465582e-02 
+ 2.60000   2.65000    -4.470727986495342e-04   2.047678058363707e-03  -3.236667679530117e-03   2.874582971553207e-05 
+ 2.65000   2.70000    -3.527769717014600e-04   1.724226884133563e-03  -3.232355805072787e-03   3.185596554402098e-03 
+ 2.70000   2.75000    -2.742483174381632e-04   1.424883277784298e-03  -2.754516321912470e-03   2.141404804337437e-03 
+ 2.75000   2.80000    -2.096227687531875e-04   1.165492181625583e-03  -2.433305601261855e-03   2.222878993655040e-03 
+ 2.80000   2.85000    -1.571535638008563e-04   9.388332139518112e-04  -2.099873752213600e-03   2.002731900190438e-03 
+ 2.85000   2.90000    -1.152112459962757e-04   7.438663279818783e-04  -1.799463967185033e-03   1.863403998474843e-03 
+ 2.90000   2.95000    -8.228366401533511e-05   5.778954612519370e-04  -1.519953367413808e-03   1.702420612545746e-03 
+ 2.95000   3.00000    -5.697597179470444e-05   4.386682791046486e-04  -1.264590275531944e-03   1.547239971716701e-03 
+ 3.00000   3.05000    -3.801062853183735e-05   3.238135513393298e-04  -1.032504279774440e-03   1.390503834713157e-03 
+ 3.05000   3.10000    -2.422739868496786e-05   2.309919021222347e-04  -8.239287045674671e-04   1.234186937289076e-03 
+ 3.10000   3.15000    -1.458335197311361e-05   1.578554336951557e-04  -6.388006639741048e-04   1.077748577739422e-03 
+ 3.15000   3.20000    -8.152863376073677e-06   1.020584816307911e-04  -4.771383773131921e-04   9.213768271024663e-04 
+ 3.20000   3.25000    -4.127613134429279e-06   6.125497010274018e-05  -3.389318532478214e-04   7.648601029443981e-04 
+ 3.25000   3.30000    -1.816586749543779e-06   3.309823555004111e-05  -2.242028378061621e-04   6.088566639525175e-04 
+ 3.30000   3.35000    -6.460749835630669e-07   1.524437674906883e-05  -1.328743382132848e-04   4.509450578257179e-04 
+ 3.35000   3.40000    -1.596738594146214e-07   5.339030861433193e-06  -6.523257953942676e-05   3.001528350646588e-04 
+ 3.40000   3.45000    -1.828466080844651e-08   1.066919170475466e-06  -2.020965427972810e-05   1.227912459853519e-04 
+ 3.45000   3.46954    -1.139322358244960e-10  -3.311191260720569e-08  -1.790967381925211e-06   9.480203500779017e-04  -6.130105693516473e-02   1.161444893948221e+00 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Element2>H</Element2>
+    <Md5sum>1d074447c8725b08a1fc771df72e03c0</Md5sum>
+    <Svn_Id>$Id: O-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/O-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>92684d92cdf0e0a9906deade03f5029f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>591a8e3166ae757920a537e032a8502f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/O-N.skf b/skfiles/shift/O-N.skf
new file mode 100644
index 0000000..52f38b6
--- /dev/null
+++ b/skfiles/shift/O-N.skf
@@ -0,0 +1,641 @@
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+Spline
+47  3.87961
+2.961855285356612e+00  4.806953096956160e+00  -1.157616284420501e-01
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+ 3.75000   3.80000    -3.361063958817745e-07   1.036714632388318e-05  -1.172933858511265e-04   5.051816373405812e-04 
+ 3.80000   3.85000    -4.783483964785956e-08   2.426670018824906e-06  -4.151614025003955e-05   2.350136450083923e-04 
+ 3.85000   3.87961    -9.149837056640978e-10   3.765833138388953e-08  -6.264093498780515e-06   7.293979200278916e-04  -2.768385684965402e-02   3.355194196258382e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Element2>N</Element2>
+    <Md5sum>17512f48e73953ac1ce8a182b88646c9</Md5sum>
+    <Svn_Id>$Id: O-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/O-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>2621161e8ce5da8aa800e168ac312668</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>591a8e3166ae757920a537e032a8502f</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.9 2.9  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/shift/O-O.skf b/skfiles/shift/O-O.skf
new file mode 100644
index 0000000..3dd218b
--- /dev/null
+++ b/skfiles/shift/O-O.skf
@@ -0,0 +1,664 @@
+0.020000 519
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+   1.601000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+ 2.85000   2.90000    -6.875255120936880e-03   1.744743516182186e-03   5.918054901364210e-02  -1.118822204547849e-01 
+ 2.90000   2.95000    -6.654051850150514e-03   6.823681764135494e-03   4.239821594542443e-02  -9.762802513967017e-02 
+ 2.95000   3.00000    -6.219075725222635e-03   1.033129317013043e-02   2.775401217447383e-02  -8.337528069457394e-02 
+ 3.00000   3.05000    -5.643547946366753e-03   1.248137978236850e-02   1.524772007028778e-02  -6.912395097783690e-02 
+ 3.05000   3.10000    -4.990000150944840e-03   1.348772215706350e-02   4.879127423612282e-03  -5.486551147781946e-02 
+ 3.10000   3.15000    -4.310274413467359e-03   1.356414356334108e-02  -3.350699298060680e-03  -4.063409638238633e-02 
+ 3.15000   3.20000    -3.645523245593257e-03   1.292431791066712e-02  -9.445813755418607e-03  -2.630169345231630e-02 
+ 3.20000   3.25000    -3.026209596129984e-03   1.178247383423288e-02  -1.339106777326607e-02  -1.234621745579321e-02 
+ 3.25000   3.30000    -2.472106851033481e-03   1.035077042598783e-02  -1.524300039163505e-02   3.015978440362234e-03 
+ 3.30000   3.35000    -1.992298833408134e-03   8.849090225127042e-03  -1.479060362558071e-02   1.108771452157991e-02 
+ 3.35000   3.40000    -1.585434866900534e-03   7.453187721480814e-03  -1.312744644734372e-02   9.953765556026384e-03 
+ 3.40000   3.45000    -1.244349876250351e-03   6.215096318416644e-03  -1.163438161393977e-02   9.398092669311247e-03 
+ 3.45000   3.50000    -9.615062527807027e-04   5.122143852042496e-03  -1.022466771354307e-02   8.779895584488103e-03 
+ 3.50000   3.55000    -7.298632425143753e-04   4.165526297571854e-03  -8.907683375869861e-03   8.178451794994204e-03 
+ 3.55000   3.60000    -5.428338296010836e-04   3.336096348447326e-03  -7.680915606620735e-03   7.572519022302892e-03 
+ 3.60000   3.65000    -3.942847363174806e-04   2.624798680452521e-03  -6.545037753275295e-03   6.967788887053199e-03 
+ 3.65000   3.70000    -2.785364230671615e-04   2.022553321777893e-03  -5.499869420217319e-03   6.362737185253449e-03 
+ 3.70000   3.75000    -1.903630883806530e-04   1.520286908645559e-03  -4.545458842429296e-03   5.757769112212452e-03 
+ 3.75000   3.80000    -1.249926689154220e-04   1.108924292744224e-03  -3.681793475597431e-03   5.152788090656070e-03 
+ 3.80000   3.85000    -7.810683945587245e-05   7.793908558644027e-04  -2.908875261999024e-03   4.547775234449967e-03 
+ 3.85000   3.90000    -4.584101291334349e-05   5.226116439228739e-04  -2.226708976831525e-03   3.942902665313440e-03 
+ 3.90000   3.95000    -2.478434032611448e-05   3.295125162295728e-04  -1.635273577034511e-03   3.337500782584762e-03 
+ 3.95000   4.00000    -1.197971085939897e-05   1.910164143955068e-04  -1.134648459646794e-03   2.734075867121114e-03 
+ 4.00000   4.05000    -4.923751805350498e-06   9.805713743423598e-05  -7.245370795786286e-04   2.123272396231185e-03 
+ 4.05000   4.10000    -1.566828583056379e-06   4.152797244810716e-05  -4.060462201439519e-04   1.540006179729365e-03 
+ 4.10000   4.15000    -3.130447385447325e-07   1.247339678168228e-05  -1.750452931845479e-04   8.539695011388574e-04 
+ 4.15000   4.20086    -2.024194477963023e-08   1.373638721768850e-06  -4.694986801371745e-05   1.121764487041962e-03  -1.629960879191107e-02   9.787668071512956e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Md5sum>591a8e3166ae757920a537e032a8502f</Md5sum>
+    <Svn_Id>$Id: O-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/O-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-O.skf">
+           <Element1>C</Element1>
+           <Element2>O</Element2>
+           <Md5sum>eb6eecf0b380aafde2a3c87011732d3e</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-O.skf">
+           <Element1>H</Element1>
+           <Element2>O</Element2>
+           <Md5sum>01a09a272ce441068878887baf1ca7c5</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-O.skf">
+           <Element1>N</Element1>
+           <Element2>O</Element2>
+           <Md5sum>c2cabf16228a6369fde48f689e866333</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-C.skf">
+           <Element1>O</Element1>
+           <Element2>C</Element2>
+           <Md5sum>8f3ec7447034363b1a8b72c6adc612a2</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-H.skf">
+           <Element1>O</Element1>
+           <Element2>H</Element2>
+           <Md5sum>1d074447c8725b08a1fc771df72e03c0</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-N.skf">
+           <Element1>O</Element1>
+           <Element2>N</Element2>
+           <Md5sum>17512f48e73953ac1ce8a182b88646c9</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/C-C.skf b/skfiles/split/C-C.skf
new file mode 100644
index 0000000..5b6cc0b
--- /dev/null
+++ b/skfiles/split/C-C.skf
@@ -0,0 +1,665 @@
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+Spline
+52  4.29913
+2.752634626800207e+00  4.635858307992124e+00  2.101349955441989e-02
+ 1.74484   1.75000     8.671719068529740e-01  -2.329164931688114e+00   3.205670021246720e+00  -3.676158503768472e+00 
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+ 2.00000   2.05000     4.335485965034335e-01  -1.224357332475536e+00   1.381840155130170e+00  -1.145785321342072e+00 
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+ 2.15000   2.20000     2.775628148597268e-01  -8.730423045017836e-01   1.023277361250456e+00  -5.268015798163866e-01 
+ 2.20000   2.25000     2.364030428402865e-01  -7.746655802253604e-01   9.442571242779974e-01  -4.977096908904780e-01 
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+ 3.70000   3.75000    -7.103368791219549e-05   4.742414586501361e-04  -1.185800063715136e-03   1.264701905341903e-03 
+ 3.75000   3.80000    -5.012802740080885e-05   3.651467165686871e-04  -9.960947779138515e-04   1.156155842538166e-03 
+ 3.80000   3.85000    -3.421640903684191e-05   2.742084075963385e-04  -8.226714015331272e-04   1.045438187998777e-03 
+ 3.85000   3.90000    -2.243198738735790e-05   1.997820538530162e-04  -6.658556733333099e-04   9.353041337497479e-04 
+ 3.90000   3.95000    -1.399061086132167e-05   1.402112675228085e-04  -5.255600532708482e-04   8.250072700785679e-04 
+ 3.95000   4.00000    -8.190821709598518e-06   9.384281672131275e-05  -4.018089627590624e-04   7.147780437948250e-04 
+ 4.00000   4.05000    -4.413856024956194e-06   5.902275577386779e-05  -2.945922561898390e-04   6.044410773973347e-04 
+ 4.05000   4.10000    -2.123643742062741e-06   3.409683823536397e-05  -2.039260945802391e-04   4.944674340552040e-04 
+ 4.10000   4.15000    -8.668086374882431e-07   1.741273453275414e-05  -1.297559794719588e-04   3.831482386172999e-04 
+ 4.15000   4.20000    -2.726683297032658e-07   7.310748375187898e-06  -7.228374367936300e-05   2.768479284959270e-04 
+ 4.20000   4.25000    -5.323427908028784e-08   2.158733470971063e-06  -3.075655440497409e-05   1.518176292081498e-04 
+ 4.25000   4.29913    -3.211787893151255e-09   2.217102495347795e-07  -7.983910023751702e-06   2.072369117824747e-04  -3.235282562535503e-03   2.048639031778758e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Md5sum>67c47c7631a926e514ba296c060765c9</Md5sum>
+    <Svn_Id>$Id: C-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/C-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-H.skf">
+           <Element1>C</Element1>
+           <Element2>H</Element2>
+           <Md5sum>46f709c17ade80674fa80265ffbef6b3</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="C-N.skf">
+           <Element1>C</Element1>
+           <Element2>N</Element2>
+           <Md5sum>4e4eea9b0f7dfe3e810b5d66db3be515</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="C-O.skf">
+           <Element1>C</Element1>
+           <Element2>O</Element2>
+           <Md5sum>fb4fb8c89c7f1ce17df07607c48f7126</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-C.skf">
+           <Element1>H</Element1>
+           <Element2>C</Element2>
+           <Md5sum>46f709c17ade80674fa80265ffbef6b3</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-C.skf">
+           <Element1>N</Element1>
+           <Element2>C</Element2>
+           <Md5sum>da4b4d0fcde4eb1a458b77ef8d39fd62</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-C.skf">
+           <Element1>O</Element1>
+           <Element2>C</Element2>
+           <Md5sum>3313b2ea5e340c0a55473176c7c9a55d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/C-H.skf b/skfiles/split/C-H.skf
new file mode 100644
index 0000000..0732aaf
--- /dev/null
+++ b/skfiles/split/C-H.skf
@@ -0,0 +1,642 @@
+0.020000 519
+   0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -7.270135825445E-06   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.265905127351E-05
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+Spline
+48  3.49977
+1.910230522656746e+00  1.898291471800901e+00  -1.708991670231647e-01
+ 1.11863   1.15000     6.168703698808276e-01  -1.504821414213176e+00   1.437277898288750e+00  -6.348912042755549e-01 
+ 1.15000   1.20000     5.710589146914803e-01  -1.416520944178963e+00   1.377528287054378e+00  -6.145999690462709e-01 
+ 1.20000   1.25000     5.035998632040373e-01  -1.283377615241372e+00   1.285338291697437e+00  -5.916742942411589e-01 
+ 1.25000   1.30000     4.425703688844321e-01  -1.159281343278437e+00   1.196587147561263e+00  -5.694035888950028e-01 
+ 1.30000   1.35000     3.875265941408015e-01  -1.043893155439023e+00   1.111176609227013e+00  -5.469573850095487e-01 
+ 1.35000   1.40000     3.380415082187916e-01  -9.368776749038931e-01   1.029133001475580e+00  -5.245582058196752e-01 
+ 1.40000   1.45000     2.937048872015586e-01  -8.378985612999830e-01   9.504492706026292e-01  -5.021464263956742e-01 
+ 1.45000   1.50000     2.541233140097666e-01  -7.466197324376874e-01   8.751273066432780e-01  -4.797380232041411e-01 
+ 1.50000   1.55000     2.189201784015898e-01  -6.627050369473907e-01   8.031666031626568e-01  -4.573287153172670e-01 
+ 1.55000   1.60000     1.877356769727123e-01  -5.858183419960045e-01   7.345672958650666e-01  -4.349196499854705e-01 
+ 1.60000   1.65000     1.602268131563265e-01  -5.156235097843888e-01   6.693293483672460e-01  -4.125105191230690e-01 
+ 1.65000   1.70000     1.360673972231349e-01  -4.517844038410874e-01   6.074527704987859e-01  -3.901014078297775e-01 
+ 1.70000   1.75000     1.149480462813487e-01  -3.939648873499321e-01   5.489375593243192e-01  -3.676922837914162e-01 
+ 1.75000   1.80000     9.657618427668899e-02  -3.418288235459357e-01   4.937837167556067e-01  -3.452831911641057e-01 
+ 1.80000   1.85000     8.067604199238569e-02  -2.950400758041058e-01   4.419912380809908e-01  -3.228739856327120e-01 
+ 1.85000   1.90000     6.698865704917878e-02  -2.532625068882520e-01   3.935601402360840e-01  -3.004652003167895e-01 
+ 1.90000   1.95000     5.527187390531683e-02  -2.161599818670197e-01   3.484903601885657e-01  -2.780548470348537e-01 
+ 1.95000   2.00000     4.530034385655789e-02  -1.833963572009245e-01   3.067821331333376e-01  -2.556503454031109e-01 
+ 2.00000   2.05000     3.686552503616962e-02  -1.546355214781140e-01   2.684345813228710e-01  -2.332240051390116e-01 
+ 2.05000   2.10000     2.977568241492874e-02  -1.295412433843696e-01   2.334509805520193e-01  -2.108791677478576e-01 
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+ 2.15000   2.20000     1.894801984054387e-02  -8.900755472961605e-02   1.735845817633694e-01  -1.667163357727279e-01 
+ 2.20000   2.25000     1.491076401649988e-02  -7.289946907157449e-02   1.485771313974601e-01  -1.420867751124453e-01 
+ 2.25000   2.30000     1.161947254452576e-02  -5.910740674517186e-02   1.272641151305934e-01  -1.271680511018174e-01 
+ 2.30000   2.35000     8.966366488705930e-03  -4.733475561537619e-02   1.081889074653208e-01  -1.163099460488891e-01 
+ 2.35000   2.40000     6.855562233344301e-03  -3.738818946421073e-02   9.074241555798739e-02  -1.054569244869238e-01 
+ 2.40000   2.45000     5.199826683467873e-03  -2.910487484206395e-02   7.492387688494888e-02  -9.460254134555243e-02 
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+ 2.60000   2.65000     1.667829652537709e-03  -9.347953522349756e-03   2.793101132582135e-02  -5.118628846920725e-02 
+ 2.65000   2.70000     1.263861218676125e-03  -6.938749553286681e-03   2.025306805544029e-02  -4.033186222548273e-02 
+ 2.70000   2.75000     9.625149283722049e-04  -5.215931714433766e-03   1.420328872161785e-02  -2.947900131806418e-02 
+ 2.75000   2.80000     7.335416892898039e-04  -4.016695352157465e-03   9.781438523908238e-03  -1.862029674908128e-02 
+ 2.80000   2.85000     5.548329808980667e-04  -3.178203725384754e-03   6.988394011546055e-03  -7.794064150807172e-03 
+ 2.85000   2.90000     4.124195216388426e-04  -2.537819805361199e-03   5.819284388924973e-03  -5.478662511446590e-03 
+ 2.90000   2.95000     2.993919095291646e-04  -1.996981335304552e-03   4.997485012207988e-03  -5.400520247118978e-03 
+ 2.95000   3.00000     2.113614902635666e-04  -1.537736735937144e-03   4.187406975140136e-03  -4.834745063588809e-03 
+ 3.00000   3.05000     1.443388277716114e-04  -1.155256626400048e-03   3.462195215601818e-03  -4.399628788256389e-03 
+ 3.05000   3.10000     9.468153089208165e-05  -8.420343207517898e-04   2.802250897363362e-03  -3.929509799335114e-03 
+ 3.10000   3.15000     5.909425337298352e-05  -5.912805545104658e-04   2.212824427463091e-03  -3.468742756570617e-03 
+ 3.15000   3.20000     3.462869387154670e-05  -3.960136824384368e-04   1.692513013977501e-03  -3.005570642765383e-03 
+ 3.20000   3.25000     1.868359595422287e-05  -2.493041608614265e-04   1.241677417562691e-03  -2.542666866975608e-03 
+ 3.25000   3.30000     9.004748096686348e-06  -1.442064206074748e-04   8.602773875163509e-04  -2.081094810156419e-03 
+ 3.30000   3.35000     3.684983683833947e-06  -7.378689293201303e-05   5.481131659928892e-04  -1.613927539436773e-03 
+ 3.35000   3.40000     1.164181009785913e-06  -3.108003287849974e-05   3.060240350773720e-04  -1.167809405354149e-03 
+ 3.40000   3.45000     2.292632778850895e-07  -9.236199910918707e-06   1.308526242742503e-04  -6.430899386310626e-04 
+ 3.45000   3.49977     1.419860069589666e-08  -9.741120232266336e-07   3.438913347959035e-05  -8.650653356898012e-04   1.314869994762780e-02  -8.163854158705375e-02 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Element2>H</Element2>
+    <Md5sum>6f0bbfa8df30c705edf3970351bedfaf</Md5sum>
+    <Svn_Id>$Id: C-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/C-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>367ba679b8ee84a8c3b16d53dd8f5c4d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>84e6bf4c510d6a1cd6bc8e37413f59a7</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/C-N.skf b/skfiles/split/C-N.skf
new file mode 100644
index 0000000..272dc25
--- /dev/null
+++ b/skfiles/split/C-N.skf
@@ -0,0 +1,653 @@
+0.020000 519
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+ 3.30000   3.35000    -2.382610493315091e-03  -2.892594364068653e-04   1.980816378031483e-02  -2.872195997942413e-02 
+ 3.35000   3.40000    -2.351143300682075e-03   1.476142241778944e-03   1.549986978340118e-02  -2.614307522652497e-02 
+ 3.40000   3.45000    -2.241854398537941e-03   2.830056155920121e-03   1.157840849942245e-02  -2.356874970969906e-02 
+ 3.45000   3.50000    -2.074351663207090e-03   3.811131383039628e-03   8.043096042967574e-03  -2.099320255233843e-02 
+ 3.50000   3.55000    -1.866311504266733e-03   4.457991968193845e-03   4.894115660116820e-03  -1.841798272099579e-02 
+ 3.55000   3.60000    -1.633478864546874e-03   4.809268663798058e-03   2.131418251967462e-03  -1.584267522617523e-02 
+ 3.60000   3.65000    -1.389667220130323e-03   4.903590424798490e-03  -2.449830319588360e-04  -1.326739105924721e-02 
+ 3.65000   3.70000    -1.146758580352702e-03   4.779586688658253e-03  -2.235091690845910e-03  -1.069210124411763e-02 
+ 3.70000   3.75000    -9.147034878024180e-04   4.475886760242778e-03  -3.838906877463563e-03  -8.116810694083683e-03 
+ 3.75000   3.80000    -7.015210183206992e-04   4.031119992290795e-03  -5.056428481576111e-03  -5.541528731691211e-03 
+ 3.80000   3.85000    -5.132987810015617e-04   3.483915678645502e-03  -5.887657791329790e-03  -2.966213153809355e-03 
+ 3.85000   3.90000    -3.541929181918365e-04   2.872903300858950e-03  -6.332589764401196e-03  -3.910234500294163e-04 
+ 3.90000   3.95000    -2.264281054911461e-04   2.236711648543612e-03  -6.391243281905608e-03   2.184636134528872e-03 
+ 3.95000   4.00000    -1.302975517519130e-04   1.613972091362015e-03  -6.063547861726275e-03   4.758542069946946e-03 
+ 4.00000   4.05000    -6.416299907938475e-05   1.043306370713991e-03  -5.349766551234236e-03   7.338992721351060e-03 
+ 4.05000   4.10000    -2.445472283160201e-05   5.633721610007018e-04  -4.248917643031581e-03   9.895018158077987e-03 
+ 4.10000   4.15000    -5.671531619386161e-06   2.126930328831296e-04  -2.764664919319888e-03   1.254036948391439e-02 
+ 4.15000   4.20086    -3.809960880400802e-07   3.027931208049752e-05  -8.836094967327025e-04   1.084609258338810e-02  -3.764601724386363e-02  -1.421422984771334e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Element2>N</Element2>
+    <Md5sum>25c1f2a8eaafe0eb873a2e14844f7633</Md5sum>
+    <Svn_Id>$Id: C-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/C-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>367ba679b8ee84a8c3b16d53dd8f5c4d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>105ce333a4be2854b7f90667d3f34e52</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.0 2.9  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/C-O.skf b/skfiles/split/C-O.skf
new file mode 100644
index 0000000..e90665d
--- /dev/null
+++ b/skfiles/split/C-O.skf
@@ -0,0 +1,650 @@
+0.020000 519
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   4.243517520479E-06   1.589986294305E-06   0.000000000000E+00  -1.392567193924E-05   3.175699059301E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.316072093134E-05  -4.815316731415E-06   0.000000000000E+00   3.798171705551E-05  -4.124567635566E-05
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   3.410561921747E-06   1.598651393160E-06   0.000000000000E+00  -1.488926525973E-05   3.151154333599E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.460562094256E-05  -4.742954386844E-06   0.000000000000E+00   3.899166508457E-05  -4.054126050247E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   3.002439511579E-06   1.601754367884E-06   0.000000000000E+00  -1.535283137235E-05   3.137339844622E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.529594156048E-05  -4.704932169891E-06   0.000000000000E+00   3.946148061836E-05  -4.017440382948E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.600007704710E-06   1.604064492446E-06   0.000000000000E+00  -1.580423783115E-05   3.122527339256E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.596508181047E-05  -4.665746811276E-06   0.000000000000E+00   3.990819861140E-05  -3.979821685428E-05
+Spline
+56  4.20086
+1.831569549395252e+00  3.274695516855963e+00  -4.723250913549868e-01
+ 1.40476   1.45000     1.545015039171528e+00  -3.694898753845407e+00   3.383732022820854e+00  -1.407669785520256e+00 
+ 1.45000   1.50000     1.384652823151179e+00  -3.397381734615053e+00   3.192683079530045e+00  -1.358109551646520e+00 
+ 1.50000   1.55000     1.222595680425296e+00  -3.088299248299397e+00   2.988966646783067e+00  -1.312409381723273e+00 
+ 1.55000   1.60000     1.075489083454568e+00  -2.799245653984014e+00   2.792105239524576e+00  -1.265790509061670e+00 
+ 1.60000   1.65000     9.423488400405458e-01  -2.529528558849519e+00   2.602236663165325e+00  -1.219417802059891e+00 
+ 1.65000   1.70000     8.222255765307260e-01  -2.278450526048437e+00   2.419323992856342e+00  -1.172979135171487e+00 
+ 1.70000   1.75000     7.142047378185485e-01  -2.045315470276588e+00   2.243377122580619e+00  -1.126558142174165e+00 
+ 1.75000   1.80000     6.174065873433988e-01  -1.829426944084833e+00   2.074393401254494e+00  -1.080132413479637e+00 
+ 1.80000   1.85000     5.309862070906084e-01  -1.630088597060480e+00   1.912373539232548e+00  -1.033707953704694e+00 
+ 1.85000   1.90000     4.541334975914526e-01  -1.446604052790011e+00   1.757317346176844e+00  -9.872831539283553e-01 
+ 1.90000   1.95000     3.860731779231534e-01  -1.278276941826789e+00   1.609224873087591e+00  -9.408584452566048e-01 
+ 1.95000   2.00000     3.260647857088758e-01  -1.124410892857455e+00   1.468096106299100e+00  -8.944337121629837e-01 
+ 2.00000   2.05000     2.734026771177304e-01  -9.843095350687668e-01   1.333931049474653e+00  -8.480089856300074e-01 
+ 2.05000   2.10000     2.274160268647751e-01  -8.572764975135271e-01   1.206729701630152e+00  -8.015842573133208e-01 
+ 2.10000   2.15000     1.874688282110097e-01  -7.426154092803613e-01   1.086492063033153e+00  -7.551595295462873e-01 
+ 2.15000   2.20000     1.529598929633814e-01  -6.396298994486435e-01   9.732181336012105e-01  -7.087348013724118e-01 
+ 2.20000   2.25000     1.233228514747805e-01  -5.476235970988150e-01   8.669079133953481e-01  -6.623100742674132e-01 
+ 2.25000   2.30000     9.802615264404480e-02  -4.659001313162860e-01   7.675614022552365e-01  -6.158853433074096e-01 
+ 2.30000   2.35000     7.657306391595523e-02  -3.937631311655682e-01   6.751786007591254e-01  -5.694606266971076e-01 
+ 2.35000   2.40000     5.850167128123740e-02  -3.305162257898837e-01   5.897595067545588e-01  -5.230358565238772e-01 
+ 2.40000   2.45000     4.338487927656418e-02  -2.754630440383571e-01   5.113041282759775e-01  -4.766112862698842e-01 
+ 2.45000   2.50000     3.083041098455247e-02  -2.279072158577832e-01   4.398124353354945e-01  -4.301859699129914e-01 
+ 2.50000   2.55000     2.048080803376295e-02  -1.871523670985813e-01   3.752845398485460e-01  -3.837634380136096e-01 
+ 2.55000   2.60000     1.201343059870358e-02  -1.525021388988289e-01   3.177200241465047e-01  -3.373305144198387e-01 
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+ 2.70000   2.75000    -4.799468677852858e-03  -7.821507554833640e-02   1.868203668708625e-01  -1.983987834534946e-01 
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+ 3.40000   3.45000    -9.763044639551056e-03   2.404115419225667e-02   2.173133009088897e-03  -3.943678359036264e-02 
+ 3.45000   3.50000    -8.560483695364289e-03   2.396269161623784e-02  -3.742384529465531e-03  -3.425062695246092e-02 
+ 3.50000   3.55000    -7.375986404245123e-03   2.333157346114784e-02  -8.879978572334650e-03  -2.907589493439480e-02 
+ 3.55000   3.60000    -6.235242164485371e-03   2.222550639190642e-02  -1.324136281249385e-02  -2.385853187388942e-02 
+ 3.60000   3.65000    -5.160052568405515e-03   2.072243112160285e-02  -1.682014259357729e-02  -1.880026836271716e-02 
+ 3.65000   3.70000    -4.168331402354659e-03   1.889941484952475e-02  -1.964018284798485e-02  -1.314823769707055e-02 
+ 3.70000   3.75000    -3.274104646710513e-03   1.683678478199822e-02  -2.161241850254544e-02  -9.712176100066678e-03 
+ 3.75000   3.80000    -2.487510475879477e-03   1.460270161099319e-02  -2.306924491755544e-02   1.993994617488349e-03 
+ 3.80000   3.85000    -1.814799258296522e-03   1.231073207886881e-02  -2.277014572493219e-02  -1.716430207900473e-02 
+ 3.85000   3.90000    -1.258333556425285e-03   9.904985240783046e-03  -2.534479103678291e-02   7.886516176072898e-02 
+ 3.90000   3.95000    -8.165881267580000e-04   7.961994850310227e-03  -1.351501677267361e-02  -2.549919491313326e-01 
+ 3.95000   4.00000    -4.841499198155880e-04   4.698053554557844e-03  -5.176380914237370e-02   1.015509478368680e+00 
+ 4.00000   4.05000    -2.517180801475463e-04   7.137993728085538e-03   1.005626126129278e-01  -3.701536672968599e+00 
+ 4.05000   4.10000    -1.061039463320229e-04  -1.056727005788601e-02  -4.546678883323600e-01   1.392724895265158e+01 
+ 4.10000   4.15000    -3.023105097578471e-05   4.842030825376427e-02   1.634419454565369e+00  -5.183974495072032e+01 
+ 4.15000   4.20086    -3.135120714314876e-06  -1.769358334201100e-01  -6.141542288042790e+00   7.729065362899586e+02  -1.788886917258776e+04   1.260660944332536e+05 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>C-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>C</Element1>
+    <Element2>O</Element2>
+    <Md5sum>b2e0d4ad49c4c8a557d14b1fea60a009</Md5sum>
+    <Svn_Id>$Id: C-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/C-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>367ba679b8ee84a8c3b16d53dd8f5c4d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>416c17bbcc6414a3269af56695460520</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/H-C.skf b/skfiles/split/H-C.skf
new file mode 100644
index 0000000..59afbd8
--- /dev/null
+++ b/skfiles/split/H-C.skf
@@ -0,0 +1,642 @@
+0.020000 519
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+<Documentation>
+  <General>
+    <Identifier>H-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Element2>C</Element2>
+    <Md5sum>8f001e2289795f8c7ca8c5a20d1ca21f</Md5sum>
+    <Svn_Id>$Id: H-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/H-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>367ba679b8ee84a8c3b16d53dd8f5c4d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>84e6bf4c510d6a1cd6bc8e37413f59a7</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/H-H.skf b/skfiles/split/H-H.skf
new file mode 100644
index 0000000..9329749
--- /dev/null
+++ b/skfiles/split/H-H.skf
@@ -0,0 +1,636 @@
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   8.505631830190E-06   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   8.618131941343E-06
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   8.235164864436E-06   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   9.454514972928E-06
+Spline
+23  2.08059
+2.225683085095743e+00  9.786945292022787e-01  -2.067112999481240e-01
+0.465343   1.00000     7.378718927963440e-01  -2.102342834557095e+00   2.339574442972982e+00  -1.030375811813383e+00 
+ 1.00000   1.05000     1.251473458749520e-01  -4.842269678407110e-01   6.868815217228580e-01   2.311103487156365e-01 
+ 1.05000   1.10000     1.026820900808130e-01  -4.138054880530578e-01   7.215480740302035e-01  -8.382274115471381e-01 
+ 1.10000   1.15000     8.369090743679221e-02  -3.479373862366409e-01   5.958139622981327e-01  -4.843542888902121e-01 
+ 1.15000   1.20000     6.772302874459427e-02  -2.919886471735045e-01   5.231608189646011e-01  -5.118287048617860e-01 
+ 1.20000   1.25000     5.436751984522281e-02  -2.435112805635077e-01   4.463865132353331e-01  -4.371238492249281e-01 
+ 1.25000   1.30000     4.325328161898263e-02  -2.021510581091613e-01   3.808179358515938e-01  -3.897885414065524e-01 
+ 1.30000   1.35000     3.404904998547773e-02  -1.669926785845511e-01   3.223496546406109e-01  -3.351543139116202e-01 
+ 1.35000   1.40000     2.646339590361274e-02  -1.372713704748271e-01   2.720765075538679e-01  -2.823462173119566e-01 
+ 1.40000   1.45000     2.024472537159208e-02  -1.121813163492801e-01   2.297245749570745e-01  -2.295325168137093e-01 
+ 1.45000   1.50000     1.518127942691905e-02  -9.093035272967541e-02   1.952946974350181e-01  -1.743613036340053e-01 
+ 1.50000   1.55000     1.110120337106857e-02  -7.270859276342863e-02   1.691405018899173e-01  -1.489341806907506e-01 
+ 1.55000   1.60000     7.870008215035584e-03  -5.691154892961751e-02   1.468003747863047e-01  -1.453075777344582e-01 
+ 1.60000   1.65000     5.373268258303661e-03  -4.332131828399547e-02   1.250042381261359e-01  -1.375180616413383e-01 
+ 1.65000   1.70000     3.502523181714066e-03  -3.185227993369195e-02   1.043765288799352e-01  -1.309146089318650e-01 
+ 1.70000   1.75000     2.154486181112822e-03  -2.239648661268741e-02   8.473933754015547e-02  -1.237298158246837e-01 
+ 1.75000   1.80000     1.231043967350754e-03  -1.485052647735698e-02   6.617986516645290e-02  -1.176843209245319e-01 
+ 1.80000   1.85000     6.392567662834701e-04  -9.115172367645679e-03   4.852721702777310e-02  -1.059838377788528e-01 
+ 1.85000   1.90000     2.915682107482620e-04  -5.057329448209763e-03   3.262964136094516e-02  -8.472188225202913e-02 
+ 1.90000   1.95000     1.096856064586336e-04  -2.429779429005472e-03   1.992135902314084e-02  -6.406258944031872e-02 
+ 1.95000   2.00000     2.999220888617221e-05  -9.181129474937773e-04   1.031197060709302e-02  -4.413266570666313e-02 
+ 2.00000   2.05000     4.349904815883007e-06  -2.179108795844480e-04   3.692070751093549e-03  -2.075402299299603e-02 
+ 2.05000   2.08059     9.028484026997637e-08  -4.358976922563476e-06   5.789673021441566e-04  -6.037456493907097e-02   2.184755182022510e+00  -2.551926946972773e+01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Md5sum>d295be9465f4177981f156be080cfee0</Md5sum>
+    <Svn_Id>$Id: H-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/H-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-H.skf">
+           <Element1>C</Element1>
+           <Element2>H</Element2>
+           <Md5sum>46f709c17ade80674fa80265ffbef6b3</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-C.skf">
+           <Element1>H</Element1>
+           <Element2>C</Element2>
+           <Md5sum>46f709c17ade80674fa80265ffbef6b3</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-N.skf">
+           <Element1>H</Element1>
+           <Element2>N</Element2>
+           <Md5sum>0646692b5bd84ccd329f3053e440438a</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-O.skf">
+           <Element1>H</Element1>
+           <Element2>O</Element2>
+           <Md5sum>7bdc56e9c3a15dcfc545ef125bbe122c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-H.skf">
+           <Element1>N</Element1>
+           <Element2>H</Element2>
+           <Md5sum>0646692b5bd84ccd329f3053e440438a</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-H.skf">
+           <Element1>O</Element1>
+           <Element2>H</Element2>
+           <Md5sum>7bdc56e9c3a15dcfc545ef125bbe122c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/H-N.skf b/skfiles/split/H-N.skf
new file mode 100644
index 0000000..76b1445
--- /dev/null
+++ b/skfiles/split/H-N.skf
@@ -0,0 +1,650 @@
+0.020000 519
+   0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+ 3.55000   3.60000     3.259949769902222e-06  -3.173747578945711e-05   1.155824458202186e-04  -1.765680606346344e-04 
+ 3.60000   3.65000     1.939961087400578e-06  -2.150349166219495e-05   8.909723672502334e-05  -1.536874092343650e-04 
+ 3.65000   3.70000     1.068318669949096e-06  -1.374642355895038e-05   6.604412533986867e-05  -1.308121263398542e-04 
+ 3.70000   3.75000     5.297562895587645e-07  -8.123101972512391e-06   4.642230638889044e-05  -1.079168087606657e-04 
+ 3.75000   3.80000     2.261673558102886e-07  -4.290247399328350e-06   3.023478507479064e-05  -8.509626140146691e-05 
+ 3.80000   3.85000     7.660491585566461e-08  -1.904990852360295e-06   1.747034586457065e-05  -6.199666786298206e-05 
+ 3.85000   3.90000     1.728165441620359e-08  -6.229312748755907e-07   8.170845685123292e-06  -3.993848880459153e-05 
+ 3.90000   3.95000     1.569893784658357e-09  -1.053853723976988e-07   2.180072364434583e-06  -1.399369802200288e-05 
+ 3.95000   3.96087     1.593823109515696e-12   7.669128880737925e-09   8.101766113413969e-08  -4.242072856043488e-04   5.153860387599337e-02  -1.774064159325893e+00 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Element2>N</Element2>
+    <Md5sum>158c6c1e3434bf2f4b2ab80d633b9a76</Md5sum>
+    <Svn_Id>$Id: H-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/H-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>84e6bf4c510d6a1cd6bc8e37413f59a7</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>105ce333a4be2854b7f90667d3f34e52</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.0 2.9  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/H-O.skf b/skfiles/split/H-O.skf
new file mode 100644
index 0000000..38b7e6b
--- /dev/null
+++ b/skfiles/split/H-O.skf
@@ -0,0 +1,637 @@
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+ 1.45000   1.50000     1.947244716768832e-01  -7.105861352699483e-01   1.096216798466305e+00  -9.116703244359817e-01 
+ 1.50000   1.55000     1.618217481189970e-01  -6.078019828565876e-01   9.594662498009073e-01  -8.319615054133833e-01 
+ 1.55000   1.60000     1.337263194124932e-01  -5.180950691670971e-01   8.346720239888997e-01  -7.518505615312406e-01 
+ 1.60000   1.65000     1.098142646939192e-01  -4.402667459796915e-01   7.218944397592135e-01  -6.718484021846450e-01 
+ 1.65000   1.70000     8.952168244405960e-02  -3.731161650201552e-01   6.211171794315171e-01  -5.918132295545322e-01 
+ 1.70000   1.75000     7.234469048793631e-02  -3.154430462986624e-01   5.323451949983372e-01  -5.118013255248021e-01 
+ 1.75000   1.80000     5.783942599480842e-02  -2.660470367402646e-01   4.555749961696168e-01  -4.317293603745494e-01 
+ 1.80000   1.85000     4.562204547817240e-02  -2.237275073261120e-01   3.908155921134344e-01  -3.518743711084627e-01 
+ 1.85000   1.90000     3.536872479576181e-02  -1.872850058980820e-01   3.380344364471649e-01  -2.712115394250376e-01 
+ 1.90000   1.95000     2.681565914954752e-02  -1.555156487990534e-01   2.973527055334094e-01  -2.089948457660668e-01 
+ 1.95000   2.00000     1.975713411770761e-02  -1.273478395889580e-01   2.660034786684994e-01  -2.115690093718723e-01 
+ 2.00000   2.05000     1.402830470875947e-02  -1.023342592923970e-01   2.342681272627185e-01  -1.970014483354504e-01 
+ 2.05000   2.10000     9.472636881254498e-03  -8.038495742864116e-02   2.047179100124011e-01  -1.889537888399002e-01 
+ 2.10000   2.15000     5.941564561248439e-03  -6.133031984370021e-02   1.763748416864159e-01  -1.791574795768625e-01 
+ 2.15000   2.20000     3.293590988332369e-03  -4.503651677188514e-02   1.495012197498866e-01  -1.698358678430514e-01 
+ 2.20000   2.25000     1.394288715632438e-03  -3.136016380571930e-02   1.240258395734287e-01  -1.603641157595298e-01 
+ 2.25000   2.30000     1.162996098101077e-04  -2.016031071657293e-02   9.997122220949936e-02  -1.510182275458490e-01 
+ 2.30000   2.35000    -6.606651489380196e-04  -1.129582520221689e-02   7.731848807762209e-02  -1.413190242025702e-01 
+ 2.35000   2.40000    -1.049825066880132e-03  -4.623869075973929e-03   5.612063444723645e-02  -1.329072175076978e-01 
+ 2.40000   2.45000    -1.157330336749199e-03  -8.609762558030743e-06   3.618455182108185e-02  -1.196991393484572e-01 
+ 2.45000   2.50000    -1.082261837742952e-03   2.712101874436735e-03   1.822968091881318e-02  -1.243887503995502e-01 
+ 2.50000   2.55000    -9.166311355240271e-04   3.602154338321428e-03  -4.286316411192767e-04  -3.963211229637167e-02 
+ 2.55000   2.60000    -7.425490117478010e-04   3.262050331986714e-03  -6.373448485575007e-03   1.307320023276200e-02 
+ 2.60000   2.65000    -5.937459663333068e-04   2.722754485174926e-03  -4.412468450660696e-03   1.001345381508431e-03 
+ 2.65000   2.70000    -4.685142450285241e-04   2.289017730470171e-03  -4.262266643434432e-03   3.972611987766366e-03 
+ 2.70000   2.75000    -3.642224486151303e-04   1.892585656034974e-03  -3.666374845269474e-03   2.913086347519673e-03 
+ 2.75000   2.80000    -2.783949671331156e-04   1.547796319114425e-03  -3.229411893141525e-03   2.933608235782547e-03 
+ 2.80000   2.85000    -2.087119798807755e-04   1.246857191568643e-03  -2.789370657774144e-03   2.664732256509892e-03 
+ 2.85000   2.90000    -1.530094554147147e-04   9.879056177150513e-04  -2.389660819297658e-03   2.473400218873959e-03 
+ 2.90000   2.95000    -1.092791515498472e-04   7.674900374268409e-04  -2.018650786466566e-03   2.261290282217362e-03 
+ 2.95000   3.00000    -7.566861535939425e-05   5.825846358968136e-04  -1.679457244133960e-03   2.054748000017076e-03 
+ 3.00000   3.05000    -5.048118317488641e-05   4.300495214835462e-04  -1.371245044131399e-03   1.846712999008029e-03 
+ 3.05000   3.10000    -3.217598058616165e-05   3.067753645629669e-04  -1.094238094280196e-03   1.639081218769982e-03 
+ 3.10000   3.15000    -1.936792244136749e-05   2.096446642757217e-04  -8.483759114646974e-04   1.431329274279758e-03 
+ 3.15000   3.20000    -1.082771284695820e-05   1.355420426863504e-04  -6.336765203227345e-04   1.223654765985757e-03 
+ 3.20000   3.25000    -5.481845167699278e-06   8.135180139896988e-05  -4.501283054248699e-04   1.015790677220265e-03 
+ 3.25000   3.30000    -2.412602026660433e-06   4.395740093563499e-05  -2.977597038418306e-04   8.086074740740495e-04 
+ 3.30000   3.35000    -8.580553052240075e-07   2.024598660700736e-05  -1.764685827307236e-04   5.988903089837073e-04 
+ 3.35000   3.40000    -2.120661430774829e-07   7.090805651312761e-06  -8.663503638316704e-05   3.986281060103265e-04 
+ 3.40000   3.45000    -2.428493821847195e-08   1.417012808073514e-06  -2.684082048161827e-05   1.630800165242748e-04 
+ 3.45000   3.46954    -1.513469533075476e-10  -4.396911615625250e-08  -2.378818002976915e-06   1.259039663939639e-03  -8.141191858177743e-02   1.542476782926238e+00 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>H-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>H</Element1>
+    <Element2>O</Element2>
+    <Md5sum>71c65170868286773fabcaae6a463ea2</Md5sum>
+    <Svn_Id>$Id: H-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/H-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>84e6bf4c510d6a1cd6bc8e37413f59a7</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>416c17bbcc6414a3269af56695460520</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/N-C.skf b/skfiles/split/N-C.skf
new file mode 100644
index 0000000..0a455f7
--- /dev/null
+++ b/skfiles/split/N-C.skf
@@ -0,0 +1,653 @@
+0.020000 519
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.146824328100E-05   7.735127884804E-07   0.000000000000E+00  -1.103690729964E-05   1.549810129160E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.173446814376E-07  -4.171312053828E-06   0.000000000000E+00   1.332608428469E-05  -1.825562327942E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.108138722494E-05   7.942658428115E-07   0.000000000000E+00  -1.079720315767E-05   1.554853804799E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.031156130082E-06  -4.161930100661E-06   0.000000000000E+00   1.278557674832E-05  -1.813182288788E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.069630556792E-05   8.141738948418E-07   0.000000000000E+00  -1.055334019265E-05   1.559125695869E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.924502813292E-06  -4.150802951821E-06   0.000000000000E+00   1.224774919521E-05  -1.800300142240E-05
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   8.801859287715E-06   9.013759252345E-07   0.000000000000E+00  -9.279822835617E-06   1.569361019736E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   6.085368509719E-06  -4.070743306795E-06   0.000000000000E+00   9.606971943688E-06  -1.728949334408E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   8.430027591322E-06   9.164235789023E-07   0.000000000000E+00  -9.015908621329E-06   1.569278999611E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   6.856755845393E-06  -4.050190708865E-06   0.000000000000E+00   9.090011800585E-06  -1.713406476787E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   8.060841293044E-06   9.306818304950E-07   0.000000000000E+00  -8.749475819334E-06   1.568524166864E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   7.608062662232E-06  -4.028236877426E-06   0.000000000000E+00   8.577255466360E-06  -1.697476802857E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   7.694404982254E-06   9.441801596142E-07   0.000000000000E+00  -8.480732290552E-06   1.567109400437E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   8.339387596844E-06  -4.004928871888E-06   0.000000000000E+00   8.068890231888E-06  -1.681175898713E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   7.330860922117E-06   9.568987906190E-07   0.000000000000E+00  -8.209834160796E-06   1.565034714544E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   9.050839012787E-06  -3.980313186896E-06   0.000000000000E+00   7.565096037957E-06  -1.664519121556E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   6.970282282668E-06   9.688791328933E-07   0.000000000000E+00  -7.937000289619E-06   1.562317643108E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   9.742534604310E-06  -3.954435737806E-06   0.000000000000E+00   7.066045563217E-06  -1.647521597609E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   6.612857105443E-06   9.801188712140E-07   0.000000000000E+00  -7.662537762890E-06   1.558989463480E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.041460102101E-05  -3.927341850044E-06   0.000000000000E+00   6.571904317215E-06  -1.630198220317E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   6.258667250075E-06   9.906283710708E-07   0.000000000000E+00  -7.386593718279E-06   1.555053498898E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.106717347844E-05  -3.899076247486E-06   0.000000000000E+00   6.082830738470E-06  -1.612563648903E-05
+Spline
+59  4.20086
+2.507227086568099e+00  4.310644090683722e+00  -2.434808537212039e-01
+ 1.27916   1.30000     2.771216637712957e+00  -7.558531208332628e+00   9.475477090100934e+00  -6.426262552422178e+00 
+ 1.30000   1.35000     2.617753936450013e+00  -7.171966208657984e+00   9.073707155323500e+00  -6.110566704752626e+00 
+ 1.35000   1.40000     2.281076073067328e+00  -6.310424743411278e+00   8.157122149610606e+00  -5.720280705228141e+00 
+ 1.40000   1.45000     1.985232606182638e+00  -5.537614633739430e+00   7.299080043826388e+00  -5.345425865388822e+00 
+ 1.45000   1.50000     1.725931396372059e+00  -4.847797323347207e+00   6.497266164018064e+00  -4.966436256149478e+00 
+ 1.50000   1.55000     1.499163891082725e+00  -4.235318978866522e+00   5.752300725595641e+00  -4.588554564830333e+00 
+ 1.55000   1.60000     1.301205124632784e+00  -3.694503065543184e+00   5.064017540871091e+00  -4.210375971228143e+00 
+ 1.60000   1.65000     1.128613718211398e+00  -3.219679131240286e+00   4.432461145186869e+00  -3.832277068833740e+00 
+ 1.65000   1.70000     9.782318798787476e-01  -2.805175094737853e+00   3.857619584861810e+00  -3.454156303894518e+00 
+ 1.70000   1.75000     8.471854045660225e-01  -2.445319308530881e+00   3.339496139277632e+00  -3.076043297938058e+00 
+ 1.75000   1.80000     7.328836740754302e-01  -2.134440019337653e+00   2.878089644586923e+00  -2.697921118565038e+00 
+ 1.80000   1.85000     6.330196570801941e-01  -1.866865463268198e+00   2.473401476802167e+00  -2.319827873914307e+00 
+ 1.85000   1.90000     5.455699091245503e-01  -1.636924024642339e+00   2.125427295715020e+00  -1.941628063757933e+00 
+ 1.90000   1.95000     4.687945726237514e-01  -1.438943505549022e+00   1.834183086151331e+00  -1.563825580931577e+00 
+ 1.95000   2.00000     4.012373768640621e-01  -1.267253888790876e+00   1.599609249011595e+00  -1.184540354254706e+00 
+ 2.00000   2.05000     3.417256380027655e-01  -1.116177016546626e+00   1.421928195873388e+00  -8.265572713572977e-01 
+ 2.05000   2.10000     2.893682880061981e-01  -9.801833764944676e-01   1.297944605169794e+00  -7.814446982030475e-01 
+ 2.10000   2.15000     2.435063001071236e-01  -8.562497512140104e-01   1.180727900439337e+00  -7.412596470452792e-01 
+ 2.15000   2.20000     2.035529748416409e-01  -7.437364085229167e-01   1.069538953382545e+00  -7.035913030374600e-01 
+ 2.20000   2.25000     1.689520528860716e-01  -6.420594479574426e-01   9.640002579269255e-01  -6.652486093802854e-01 
+ 2.25000   2.30000     1.391759250568443e-01  -5.506487867351025e-01   8.642129665198830e-01  -6.270866071656137e-01 
+ 2.30000   2.35000     1.137256323104933e-01  -4.689306396368566e-01   7.701499754450413e-01  -5.888761888344402e-01 
+ 2.35000   2.40000     9.213086574365867e-02  -3.963322135086104e-01   6.818185471198748e-01  -5.506787435244669e-01 
+ 2.40000   2.45000     7.394996659308734e-02  -3.322804493730566e-01   5.992167355912050e-01  -5.124778222449147e-01 
+ 2.45000   2.50000     5.876992623563183e-02  -2.762023594807727e-01   5.223450622544674e-01  -4.742778318260286e-01 
+ 2.50000   2.55000     4.620638618825115e-02  -2.275249369940213e-01   4.512033874805634e-01  -4.360775939318344e-01 
+ 2.55000   2.60000     3.590363810801004e-02  -1.856751802004539e-01   3.857917483907884e-01  -3.978774150770952e-01 
+ 2.60000   2.65000     2.753462379207964e-02  -1.500800859744531e-01   3.261101361292238e-01  -3.596772475420109e-01 
+ 2.65000   2.70000     2.080093517773731e-02  -1.201666517180959e-01   2.721585489979224e-01  -3.214769756902914e-01 
+ 2.70000   2.75000     1.543281434236601e-02  -9.536187413598073e-02   2.239370026443784e-01  -2.832771097803872e-01 
+ 2.75000   2.80000     1.118915350345539e-02  -7.509275219489585e-02   1.814454361773205e-01  -2.450757244216972e-01 
+ 2.80000   2.85000     7.857495018601196e-03  -5.878627651032658e-02   1.446840775140661e-01  -2.068800109221973e-01 
+ 2.85000   2.90000     5.254031385504745e-03  -4.586946884083639e-02   1.136520758757363e-01  -1.686631294256239e-01 
+ 2.90000   2.95000     3.223605241974070e-03  -3.576923472395497e-02   8.835260646189280e-02  -1.305252480630120e-01 
+ 2.95000   3.00000     1.639709365923170e-03  -2.791291343823824e-02   6.877381925244090e-02  -9.209253416365619e-02 
+ 3.00000   3.05000     4.044866753719067e-04  -2.172622551922159e-02   5.495993912789252e-02  -5.374173908818661e-02 
+ 3.05000   3.10000    -5.511424701554620e-04  -1.663329464959376e-02   4.689867826466456e-02  -3.954239298005537e-02 
+ 3.10000   3.15000    -1.270503306095999e-03  -1.223999477047769e-02   4.096731931765622e-02  -3.957042695755050e-02 
+ 3.15000   3.20000    -1.785031049695435e-03  -8.440041040893714e-03   3.503175527402367e-02  -3.629757967284536e-02 
+ 3.20000   3.25000    -2.123990911014169e-03  -5.209097361037671e-03   2.958711832309684e-02  -3.390920085662971e-02 
+ 3.25000   3.30000    -2.314716633365388e-03  -2.504704535152719e-03   2.450073819460240e-02  -3.128382942858392e-02 
+ 3.30000   3.35000    -2.382610493315091e-03  -2.892594364068653e-04   1.980816378031483e-02  -2.872195997942413e-02 
+ 3.35000   3.40000    -2.351143300682075e-03   1.476142241778944e-03   1.549986978340118e-02  -2.614307522652497e-02 
+ 3.40000   3.45000    -2.241854398537941e-03   2.830056155920121e-03   1.157840849942245e-02  -2.356874970969906e-02 
+ 3.45000   3.50000    -2.074351663207090e-03   3.811131383039628e-03   8.043096042967574e-03  -2.099320255233843e-02 
+ 3.50000   3.55000    -1.866311504266733e-03   4.457991968193845e-03   4.894115660116820e-03  -1.841798272099579e-02 
+ 3.55000   3.60000    -1.633478864546874e-03   4.809268663798058e-03   2.131418251967462e-03  -1.584267522617523e-02 
+ 3.60000   3.65000    -1.389667220130323e-03   4.903590424798490e-03  -2.449830319588360e-04  -1.326739105924721e-02 
+ 3.65000   3.70000    -1.146758580352702e-03   4.779586688658253e-03  -2.235091690845910e-03  -1.069210124411763e-02 
+ 3.70000   3.75000    -9.147034878024180e-04   4.475886760242778e-03  -3.838906877463563e-03  -8.116810694083683e-03 
+ 3.75000   3.80000    -7.015210183206992e-04   4.031119992290795e-03  -5.056428481576111e-03  -5.541528731691211e-03 
+ 3.80000   3.85000    -5.132987810015617e-04   3.483915678645502e-03  -5.887657791329790e-03  -2.966213153809355e-03 
+ 3.85000   3.90000    -3.541929181918365e-04   2.872903300858950e-03  -6.332589764401196e-03  -3.910234500294163e-04 
+ 3.90000   3.95000    -2.264281054911461e-04   2.236711648543612e-03  -6.391243281905608e-03   2.184636134528872e-03 
+ 3.95000   4.00000    -1.302975517519130e-04   1.613972091362015e-03  -6.063547861726275e-03   4.758542069946946e-03 
+ 4.00000   4.05000    -6.416299907938475e-05   1.043306370713991e-03  -5.349766551234236e-03   7.338992721351060e-03 
+ 4.05000   4.10000    -2.445472283160201e-05   5.633721610007018e-04  -4.248917643031581e-03   9.895018158077987e-03 
+ 4.10000   4.15000    -5.671531619386161e-06   2.126930328831296e-04  -2.764664919319888e-03   1.254036948391439e-02 
+ 4.15000   4.20086    -3.809960880400802e-07   3.027931208049752e-05  -8.836094967327025e-04   1.084609258338810e-02  -3.764601724386363e-02  -1.421422984771334e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Element2>C</Element2>
+    <Md5sum>819271d20f8af70ab6a541fdab917721</Md5sum>
+    <Svn_Id>$Id: N-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/N-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>367ba679b8ee84a8c3b16d53dd8f5c4d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>105ce333a4be2854b7f90667d3f34e52</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.0 2.9  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/N-H.skf b/skfiles/split/N-H.skf
new file mode 100644
index 0000000..f3768d3
--- /dev/null
+++ b/skfiles/split/N-H.skf
@@ -0,0 +1,650 @@
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+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -7.265736072799E-07   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.065758571945E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -3.095493506502E-07   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.106885085744E-05
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.035426562246E-07   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.146916851365E-05
+Spline
+56  3.96087
+3.744908953265227e+00  3.902978856238129e+00  -5.674541927768173e-03
+ 1.24650   1.25000     4.596360512705709e-01  -1.742545806517614e+00   3.262837696151294e+00  -3.805292309363873e+00 
+ 1.25000   1.30000     4.535769475576292e-01  -1.719845787136923e+00   3.222882126902973e+00  -3.288071169018307e+00 
+ 1.30000   1.35000     3.752308546219131e-01  -1.422218108214263e+00   2.729671451550226e+00  -2.967453195591784e+00 
+ 1.35000   1.40000     3.105731961906265e-01  -1.171506862026179e+00   2.284553472211458e+00  -2.650844797353167e+00 
+ 1.40000   1.45000     2.573778811701772e-01  -9.629328507851824e-01   1.886926752608485e+00  -2.333140672358043e+00 
+ 1.45000   1.50000     2.136569129283945e-01  -7.917387305670193e-01   1.536955651754778e+00  -2.015809879202885e+00 
+ 1.50000   1.55000     1.776603892945301e-01  -6.531617394855630e-01   1.234584169874345e+00  -1.698081485444760e+00 
+ 1.55000   1.60000     1.478765025592572e-01  -5.424389336389641e-01   9.798719470576305e-01  -1.381570162254372e+00 
+ 1.60000   1.65000     1.230315394746713e-01  -4.548135151501088e-01   7.726364227194745e-01  -1.060588157400910e+00 
+ 1.65000   1.70000     1.020898812542895e-01  -3.855042840586684e-01   6.135481991093387e-01  -7.562718086298227e-01 
+ 1.70000   1.75000     8.425400357305066e-02  -3.298215027124581e-01   5.001074278148652e-01  -4.034263354001411e-01 
+ 1.75000   1.80000     6.896276871503988e-02  -2.828364574464726e-01   4.395934775048440e-01  -2.913029062047195e-01 
+ 1.80000   1.85000     5.588351667320276e-02  -2.410618814925236e-01   3.958980415741360e-01  -2.847908622174889e-01 
+ 1.85000   1.90000     4.478456884473472e-02  -2.036080088017411e-01   3.531794122415126e-01  -2.661645878543808e-01 
+ 1.90000   1.95000     3.545384636176968e-02  -1.702863019864979e-01   3.132547240633556e-01  -2.507843117408849e-01 
+ 1.95000   2.00000     2.769132003363556e-02  -1.408417119182189e-01   2.756370773022229e-01  -2.345342730052929e-01 
+ 2.00000   2.05000     2.130901034685451e-02  -1.150370112355363e-01   2.404569363514289e-01  -2.185172865077521e-01 
+ 2.05000   2.10000     1.613098746514281e-02  -9.263019724920160e-02   2.076793433752662e-01  -2.024378536806073e-01 
+ 2.10000   2.15000     1.199337122941080e-02  -7.338054681427944e-02   1.773136653231749e-01  -1.863751539336792e-01 
+ 2.15000   2.20000     8.744331157763068e-03  -5.704699393646460e-02   1.493573922331232e-01  -1.703079681955683e-01 
+ 2.20000   2.25000     6.244086445498188e-03  -4.338856447461897e-02   1.238111970037878e-01  -1.542419933411944e-01 
+ 2.25000   2.30000     4.364905965109065e-03  -3.216425972429919e-02   1.006748980026087e-01  -1.381756609449581e-01 
+ 2.30000   2.35000     2.991108266282512e-03  -2.313308738112553e-02   7.994854886086507e-02  -1.221095478301284e-01 
+ 2.35000   2.40000     2.019061575899627e-03  -1.605405410376496e-02   6.163211668634571e-02  -1.060429151332013e-01 
+ 2.40000   2.45000     1.357183798035596e-03  -1.068616429862941e-02   4.572567941636557e-02  -8.997814148200188e-02 
+ 2.45000   2.50000     9.259425139597870e-04  -6.788432418107851e-03   3.222895819406522e-02  -7.390645123140480e-02 
+ 2.50000   2.55000     6.578549821356326e-04  -4.119834982936872e-03   2.114299050935454e-02  -5.786056833205953e-02 
+ 2.55000   2.60000     4.974881382206683e-04  -2.439490194491870e-03   1.246390525954564e-02  -4.171837262631575e-02 
+ 2.60000   2.65000     4.014585950666491e-04  -1.505987463234670e-03   6.206149365598243e-03  -2.593562079571732e-02 
+ 2.65000   2.70000     3.384326427194467e-04  -1.079889682642727e-03   2.315806246240659e-03  -8.811406270229239e-03 
+ 2.70000   2.75000     2.891262484191331e-04  -9.143946050453796e-04   9.940953057062658e-04   2.488125401677808e-04 
+ 2.75000   2.80000     2.459228579986509e-04  -8.131189804234950e-04   1.031417186731433e-03  -7.567530632178737e-04 
+ 2.80000   2.85000     2.077508578114027e-04  -7.156529097244861e-04   9.179042272487521e-04  -4.623891735993013e-04 
+ 2.85000   2.90000     1.742051742466002e-04  -6.273304058016052e-04   8.485458512088566e-04  -5.122536753038269e-04 
+ 2.90000   2.95000     1.448959868751292e-04  -5.463177232454985e-04   7.717077999132828e-04  -4.698824575418048e-04 
+ 2.95000   3.00000     1.194506349054446e-04  -4.726710616857334e-04   7.012254312820117e-04  -4.522257263233674e-04 
+ 3.00000   3.05000     9.751361718357261e-05  -4.059402115049577e-04   6.333915723335068e-04  -4.279467683948595e-04 
+ 3.05000   3.10000     7.874659219310920e-05  -3.458106550345686e-04   5.691995570742781e-04  -4.054422307656865e-04 
+ 3.10000   3.15000     6.282837805522068e-05  -2.919315160578832e-04   5.083832224594249e-04  -3.824622386474201e-04 
+ 3.15000   3.20000     4.945495252864419e-05  -2.439616606017965e-04   4.510138866623120e-04  -3.596096441861577e-04 
+ 3.20000   3.25000     3.833945300968682e-05  -2.015573442669613e-04   3.970724400343881e-04  -3.367229135886912e-04 
+ 3.25000   3.30000     2.921217653222617e-05  -1.643755221154378e-04   3.465640029960846e-04  -3.138453298746627e-04 
+ 3.30000   3.35000     2.182057976771018e-05  -1.320729617898894e-04   2.994872035148854e-04  -2.909652947665689e-04 
+ 3.35000   3.40000     1.592927902515708e-05  -1.043064811491500e-04   2.558424092998998e-04  -2.680859183506924e-04 
+ 3.40000   3.45000     1.132005025115550e-05  -8.073288460679030e-05   2.156295215472961e-04  -2.452063585572241e-04 
+ 3.45000   3.50000     7.791829029864560e-06  -6.100898014123977e-05   1.788485677637123e-04  -2.223268735856673e-04 
+ 3.50000   3.55000     5.160710583013652e-06  -4.479157491676110e-05   1.454995367258623e-04  -1.994472727042917e-04 
+ 3.55000   3.60000     3.259949769902222e-06  -3.173747578945711e-05   1.155824458202186e-04  -1.765680606346344e-04 
+ 3.60000   3.65000     1.939961087400578e-06  -2.150349166219495e-05   8.909723672502334e-05  -1.536874092343650e-04 
+ 3.65000   3.70000     1.068318669949096e-06  -1.374642355895038e-05   6.604412533986867e-05  -1.308121263398542e-04 
+ 3.70000   3.75000     5.297562895587645e-07  -8.123101972512391e-06   4.642230638889044e-05  -1.079168087606657e-04 
+ 3.75000   3.80000     2.261673558102886e-07  -4.290247399328350e-06   3.023478507479064e-05  -8.509626140146691e-05 
+ 3.80000   3.85000     7.660491585566461e-08  -1.904990852360295e-06   1.747034586457065e-05  -6.199666786298206e-05 
+ 3.85000   3.90000     1.728165441620359e-08  -6.229312748755907e-07   8.170845685123292e-06  -3.993848880459153e-05 
+ 3.90000   3.95000     1.569893784658357e-09  -1.053853723976988e-07   2.180072364434583e-06  -1.399369802200288e-05 
+ 3.95000   3.96087     1.593823109515696e-12   7.669128880737925e-09   8.101766113413969e-08  -4.242072856043488e-04   5.153860387599337e-02  -1.774064159325893e+00 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Element2>H</Element2>
+    <Md5sum>e8fe54851a58649faeea58a679055746</Md5sum>
+    <Svn_Id>$Id: N-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/N-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>84e6bf4c510d6a1cd6bc8e37413f59a7</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>105ce333a4be2854b7f90667d3f34e52</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.0 2.9  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/N-N.skf b/skfiles/split/N-N.skf
new file mode 100644
index 0000000..dcff2ad
--- /dev/null
+++ b/skfiles/split/N-N.skf
@@ -0,0 +1,662 @@
+0.020000 519
+   0.000000000000E+00  -2.669685396941E-01  -7.979447829645E-01  -1.218325451850E-02   0.000000000000E+00   4.223174533261E-01   4.223174533261E-01   0.000000000000E+00   3.000000000000E+00   2.000000000000E+00
+   1.400700000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+ 2.80000   2.85000    -1.025688189074971e-02  -1.249007690809337e-02   1.317087621005340e-01  -2.015919446279588e-01 
+ 2.85000   2.90000    -1.057731282398153e-02  -8.311402827496073e-04   1.014699704063401e-01  -1.798461405251235e-01 
+ 2.90000   2.95000    -1.038767567966881e-02   7.967010703945945e-03   7.449304932757161e-02  -1.581003101805070e-01 
+ 2.95000   3.00000    -9.822855059925140e-03   1.423056331034933e-02   5.077800280049544e-02  -1.363545776367363e-01 
+ 3.00000   3.05000    -9.001426209611030e-03   1.828570425812334e-02   3.032481615498507e-02  -1.146084801295212e-01 
+ 3.05000   3.10000    -8.025655016333594e-03   2.045862227265044e-02   1.313354413555695e-02  -9.286374466844981e-02 
+ 3.10000   3.15000    -6.981498010445730e-03   2.107549860119276e-02  -7.960175647105944e-04  -7.111392599263740e-02 
+ 3.15000   3.20000    -5.938602365046952e-03   2.046254239977692e-02  -1.146310646360616e-02  -4.938307813415867e-02 
+ 3.20000   3.25000    -4.950305895983886e-03   1.894585866741011e-02  -1.887056818373000e-02  -2.758143020564012e-02 
+ 3.25000   3.30000    -4.053637061848414e-03   1.685194112249481e-02  -2.300778271457601e-02  -6.044011761976256e-03 
+ 3.30000   3.35000    -3.269314963980363e-03   1.450583276282240e-02  -2.391438447887244e-02   1.567102759981751e-02 
+ 3.35000   3.40000    -2.601850408586444e-03   1.223192702193377e-02  -2.156373033889980e-02   1.650853171164578e-02 
+ 3.40000   3.45000    -2.042099816873051e-03   1.019936797588114e-02  -1.908745058215295e-02   1.537640713462542e-02 
+ 3.45000   3.50000    -1.577927993642546e-03   8.405945971175530e-03  -1.678098951195912e-02   1.442091722400056e-02 
+ 3.50000   3.55000    -1.197780554210668e-03   6.836003899159627e-03  -1.461785192835904e-02   1.341809817571549e-02 
+ 3.55000   3.60000    -8.908477268016209e-04   5.474854442641594e-03  -1.260513720200173e-02   1.242796101166787e-02 
+ 3.60000   3.65000    -6.470643525480859e-04   4.307550430028924e-03  -1.074094305025154e-02   1.143442544833340e-02 
+ 3.65000   3.70000    -4.571098854912275e-04   3.319214315866274e-03  -9.025779233001532e-03   1.044180159791133e-02 
+ 3.70000   3.75000    -3.124083925806780e-04   2.494949904550452e-03  -7.459508993314825e-03   9.448929295113167e-03 
+ 3.75000   3.80000    -2.051285536745536e-04   1.819865974932321e-03  -6.042169599047855e-03   8.456139088932793e-03 
+ 3.80000   3.85000    -1.281836615394409e-04   1.279070058194533e-03  -4.773748735707940e-03   7.463268948639789e-03 
+ 3.85000   3.90000    -7.523162185040389e-05   8.576697017385352e-04  -3.654258393411966e-03   6.470636448168484e-03 
+ 3.90000   3.95000    -4.067495319098609e-05   5.407736357586031e-04  -2.683662926186697e-03   5.477133322553214e-03 
+ 3.95000   4.00000    -1.966078705320344e-05   3.134858430590815e-04  -1.862092927803710e-03   4.486875057676074e-03 
+ 4.00000   4.05000    -8.080867837549155e-06   1.609281132112815e-04  -1.189061669152302e-03   3.484507974940932e-03 
+ 4.05000   4.10000    -2.571552852998231e-06   6.815575610810857e-05  -6.663854729111637e-04   2.527331303043234e-03 
+ 4.10000   4.15000    -5.138123169903114e-07   2.047219358981654e-05  -2.872857774546800e-04   1.401501805482729e-03 
+ 4.15000   4.20086    -3.322935545084157e-08   2.254879385468899e-06  -7.706050663226771e-05   1.840970295467455e-03  -2.674868748576975e-02   1.606218170149371e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Md5sum>09169e8702a486647e2825b8cf047cc0</Md5sum>
+    <Svn_Id>$Id: N-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/N-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-N.skf">
+           <Element1>C</Element1>
+           <Element2>N</Element2>
+           <Md5sum>4e4eea9b0f7dfe3e810b5d66db3be515</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-N.skf">
+           <Element1>H</Element1>
+           <Element2>N</Element2>
+           <Md5sum>0646692b5bd84ccd329f3053e440438a</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-C.skf">
+           <Element1>N</Element1>
+           <Element2>C</Element2>
+           <Md5sum>da4b4d0fcde4eb1a458b77ef8d39fd62</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-H.skf">
+           <Element1>N</Element1>
+           <Element2>H</Element2>
+           <Md5sum>0646692b5bd84ccd329f3053e440438a</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-O.skf">
+           <Element1>N</Element1>
+           <Element2>O</Element2>
+           <Md5sum>3202635fc067a1c45bc326399553a471</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-N.skf">
+           <Element1>O</Element1>
+           <Element2>N</Element2>
+           <Md5sum>f8178fb27880243d6a59dc1b845d3929</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.0 2.9  </Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/N-O.skf b/skfiles/split/N-O.skf
new file mode 100644
index 0000000..ed05d55
--- /dev/null
+++ b/skfiles/split/N-O.skf
@@ -0,0 +1,641 @@
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+Spline
+47  3.87961
+2.903153611694046e+00  4.700527278893474e+00  -1.498127833731946e-01
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+ 3.70000   3.75000    -3.173620968214218e-06   7.068469265819571e-05  -5.825313511205425e-04   1.881506870448262e-03 
+ 3.75000   3.80000    -8.605263542997609e-07   2.654285907450353e-05  -3.003053205533042e-04   1.293415179576354e-03 
+ 3.80000   3.85000    -1.224698045108018e-07   6.212940865995799e-06  -1.062930436168518e-04   6.017026747014354e-04 
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+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>N-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>N</Element1>
+    <Element2>O</Element2>
+    <Md5sum>fd3a1c5412daa88c0278018b0085765a</Md5sum>
+    <Svn_Id>$Id: N-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/N-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>105ce333a4be2854b7f90667d3f34e52</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>416c17bbcc6414a3269af56695460520</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.0 2.9  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/O-C.skf b/skfiles/split/O-C.skf
new file mode 100644
index 0000000..b8de056
--- /dev/null
+++ b/skfiles/split/O-C.skf
@@ -0,0 +1,650 @@
+0.020000 519
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+ 2.85000   2.90000    -1.294455443925983e-02  -3.380253010838090e-02   1.183035859282460e-01  -9.427301235398465e-02 
+ 2.90000   2.95000    -1.435070610640250e-02  -2.267921910821122e-02   1.041626340751484e-01  -9.185899733597445e-02 
+ 2.95000   3.00000    -1.523574285129219e-02  -1.295189818071614e-02   9.038378447475214e-02  -8.593311011731740e-02 
+ 3.00000   3.05000    -1.566811993790579e-02  -4.558018059120837e-03   7.749381795715457e-02  -8.094822623898333e-02 
+ 3.05000   3.10000    -1.571240482424881e-02   2.584252039802221e-03   6.535158402130711e-02  -7.571120120002514e-02 
+ 3.10000   3.15000    -1.542927716235544e-02   8.551576432932773e-03   5.399490384130328e-02  -7.054173746320884e-02 
+ 3.15000   3.20000    -1.487552879828844e-02   1.342200378608902e-02   4.341364322182199e-02  -6.535416967855490e-02 
+ 3.20000   3.25000    -1.410406377213925e-02   1.727321183568208e-02   3.361051777003871e-02  -6.017145678295049e-02 
+ 3.25000   3.30000    -1.316389831802792e-02   2.018297768681381e-02   2.458479925259616e-02  -5.498742837910475e-02 
+ 3.30000   3.35000    -1.210016086410313e-02   2.222905189923013e-02   1.633668499573048e-02  -4.980380711916508e-02 
+ 3.35000   3.40000    -1.095409203254219e-02   2.348919184540945e-02   8.866113927855680e-03  -4.461987279177871e-02 
+ 3.40000   3.45000    -9.763044639551056e-03   2.404115419225667e-02   2.173133009088897e-03  -3.943678359036264e-02 
+ 3.45000   3.50000    -8.560483695364289e-03   2.396269161623784e-02  -3.742384529465531e-03  -3.425062695246092e-02 
+ 3.50000   3.55000    -7.375986404245123e-03   2.333157346114784e-02  -8.879978572334650e-03  -2.907589493439480e-02 
+ 3.55000   3.60000    -6.235242164485371e-03   2.222550639190642e-02  -1.324136281249385e-02  -2.385853187388942e-02 
+ 3.60000   3.65000    -5.160052568405515e-03   2.072243112160285e-02  -1.682014259357729e-02  -1.880026836271716e-02 
+ 3.65000   3.70000    -4.168331402354659e-03   1.889941484952475e-02  -1.964018284798485e-02  -1.314823769707055e-02 
+ 3.70000   3.75000    -3.274104646710513e-03   1.683678478199822e-02  -2.161241850254544e-02  -9.712176100066678e-03 
+ 3.75000   3.80000    -2.487510475879477e-03   1.460270161099319e-02  -2.306924491755544e-02   1.993994617488349e-03 
+ 3.80000   3.85000    -1.814799258296522e-03   1.231073207886881e-02  -2.277014572493219e-02  -1.716430207900473e-02 
+ 3.85000   3.90000    -1.258333556425285e-03   9.904985240783046e-03  -2.534479103678291e-02   7.886516176072898e-02 
+ 3.90000   3.95000    -8.165881267580000e-04   7.961994850310227e-03  -1.351501677267361e-02  -2.549919491313326e-01 
+ 3.95000   4.00000    -4.841499198155880e-04   4.698053554557844e-03  -5.176380914237370e-02   1.015509478368680e+00 
+ 4.00000   4.05000    -2.517180801475463e-04   7.137993728085538e-03   1.005626126129278e-01  -3.701536672968599e+00 
+ 4.05000   4.10000    -1.061039463320229e-04  -1.056727005788601e-02  -4.546678883323600e-01   1.392724895265158e+01 
+ 4.10000   4.15000    -3.023105097578471e-05   4.842030825376427e-02   1.634419454565369e+00  -5.183974495072032e+01 
+ 4.15000   4.20086    -3.135120714314876e-06  -1.769358334201100e-01  -6.141542288042790e+00   7.729065362899586e+02  -1.788886917258776e+04   1.260660944332536e+05 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-C.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Element2>C</Element2>
+    <Md5sum>2d1494a4a0a186d7b5db52aacd84192b</Md5sum>
+    <Svn_Id>$Id: O-C.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/O-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+           <Element1>C</Element1>
+           <Md5sum>367ba679b8ee84a8c3b16d53dd8f5c4d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>416c17bbcc6414a3269af56695460520</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>6.1</Density>
+      <Wavefunction>2.9 2.9 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/O-H.skf b/skfiles/split/O-H.skf
new file mode 100644
index 0000000..a87bdfd
--- /dev/null
+++ b/skfiles/split/O-H.skf
@@ -0,0 +1,637 @@
+0.020000 519
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+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-H.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Element2>H</Element2>
+    <Md5sum>9718cd441545f91a89f8521e5979bbf5</Md5sum>
+    <Svn_Id>$Id: O-H.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/O-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+           <Element1>H</Element1>
+           <Md5sum>84e6bf4c510d6a1cd6bc8e37413f59a7</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>416c17bbcc6414a3269af56695460520</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>7.7</Density>
+      <Wavefunction>2.1</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/O-N.skf b/skfiles/split/O-N.skf
new file mode 100644
index 0000000..a86bd30
--- /dev/null
+++ b/skfiles/split/O-N.skf
@@ -0,0 +1,641 @@
+0.020000 519
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+ 1.75000   1.80000     5.387916128735326e-01  -1.918607622900234e+00   3.136439084580181e+00  -2.711760570194668e+00 
+ 1.80000   1.85000     4.503633593686970e-01  -1.625301918718675e+00   2.729674999050981e+00  -2.495857262789301e+00 
+ 1.85000   1.90000     3.756104687725419e-01  -1.371053348284497e+00   2.355296409632585e+00  -2.279853593762685e+00 
+ 1.90000   1.95000     3.126610606831784e-01  -1.152622609274459e+00   2.013318370568184e+00  -2.063876842919449e+00 
+ 1.95000   2.00000     2.598052415405110e-01  -9.667698485395363e-01   1.703736844130266e+00  -1.847892780958237e+00 
+ 2.00000   2.05000     2.154951046262400e-01  -8.102553599836964e-01   1.426552926986530e+00  -1.631911045287637e+00 
+ 2.05000   2.10000     1.783447300638607e-01  -6.798394001247010e-01   1.181766270193386e+00  -1.415927315573724e+00 
+ 2.10000   2.15000     1.471301848186622e-01  -5.722822279721649e-01   9.693771728573258e-01  -1.199949235744819e+00 
+ 2.15000   2.20000     1.207895226977293e-01  -4.843441299545188e-01   7.893847874956036e-01  -9.839505504031794e-01 
+ 2.20000   2.25000     9.842278434994187e-02  -4.127852803329818e-01   6.417922049351259e-01  -7.680286372605588e-01 
+ 2.25000   2.30000     7.929199726597308e-02  -3.543662746189237e-01   5.265879093460425e-01  -5.518202407956305e-01 
+ 2.30000   2.35000     6.282117577829260e-02  -3.058461354902868e-01   4.438148732266982e-01  -3.366810054505028e-01 
+ 2.35000   2.40000     4.859632106116363e-02  -2.639897557084955e-01   3.933127224091225e-01  -1.152815229032256e-01 
+ 2.40000   2.45000     3.636570489139879e-02  -2.255230948893576e-01   3.760204939736387e-01  -8.289745343945620e-02 
+ 2.45000   2.50000     2.601923920018503e-02  -1.885427763927894e-01   3.635858759577202e-01  -1.318634010339934e-01 
+ 2.50000   2.55000     1.748458214531063e-02  -1.531731643047725e-01   3.438063658026213e-01  -1.634112477695902e-01 
+ 2.55000   2.60000     1.066501343860738e-02  -1.200181120827824e-01   3.192946786371829e-01  -1.996607261998166e-01 
+ 2.60000   2.65000     5.437386940286220e-03  -8.958609966556259e-02   2.893455697072102e-01  -2.345217787099690e-01 
+ 2.65000   2.70000     1.652130658937381e-03  -6.241045603516643e-02   2.541673029007150e-01  -2.702349032061417e-01 
+ 2.70000   2.75000    -8.667532484699309e-04  -3.902048751914088e-02   2.136320674197935e-01  -3.039281656780771e-01 
+ 2.75000   2.80000    -2.321688476587247e-03  -1.993674201974716e-02   1.680428425680821e-01  -3.448488042611296e-01 
+ 2.80000   2.85000    -2.941524571687040e-03  -5.718823794897463e-03   1.163155219289129e-01  -3.500316148814327e-01 
+ 2.85000   2.90000    -2.980430908469809e-03   3.287491286383112e-03   6.381077969669767e-02  -2.582893074941851e-01 
+ 2.90000   2.95000    -2.688815558345684e-03   7.731399449846483e-03   2.506738357257005e-02  -1.715650282621208e-01 
+ 2.95000   3.00000    -2.261022755454697e-03   8.951400095137582e-03  -6.673706667482080e-04  -8.271940711805592e-02 
+ 3.00000   3.05000    -1.825461103254447e-03   8.264267475077346e-03  -1.307528173445655e-02   1.948713981658463e-03 
+ 3.05000   3.10000    -1.444692344589015e-03   6.971354656494133e-03  -1.278297463720778e-02   1.147260684242456e-02 
+ 3.10000   3.15000    -1.126647972502023e-03   5.779101744091533e-03  -1.106208361084409e-02   8.762119910002820e-03 
+ 3.15000   3.20000    -8.642528293358073e-04   4.738609282332149e-03  -9.747765624343672e-03   8.714957127916602e-03 
+ 3.20000   3.25000    -6.506024096390685e-04   3.829194898357152e-03  -8.440522055156175e-03   7.954158777389152e-03 
+ 3.25000   3.30000    -4.792497000119282e-04   3.044798883671956e-03  -7.247398238547807e-03   7.384578550282629e-03 
+ 3.30000   3.35000    -3.442051791059150e-04   2.375443398944297e-03  -6.139711456005417e-03   6.763761397935567e-03 
+ 3.35000   3.40000    -2.399368176239713e-04   1.812200463828269e-03  -5.125147246315076e-03   6.156673823127436e-03 
+ 3.40000   3.45000    -1.613700783204549e-04   1.345860792870219e-03  -4.201646172845964e-03   5.545904863409398e-03 
+ 3.45000   3.50000    -1.038879160011324e-04   9.672904620611909e-04  -3.369760443334550e-03   4.936131865790096e-03 
+ 3.50000   3.55000    -6.333077752318560e-05   6.673354067211626e-04  -2.629340663466038e-03   4.326056404676393e-03 
+ 3.55000   3.60000    -3.599660179520809e-05   4.368467634096324e-04  -1.980432202764581e-03   3.716194835460296e-03 
+ 3.60000   3.65000    -1.864081977720532e-05   2.666750043991257e-04  -1.423002977445534e-03   3.105780162128491e-03 
+ 3.65000   3.70000    -8.476354480596831e-06   1.476680578705363e-04  -9.571359531262621e-04   2.497364013371450e-03 
+ 3.70000   3.75000    -3.173620968214218e-06   7.068469265819571e-05  -5.825313511205425e-04   1.881506870448262e-03 
+ 3.75000   3.80000    -8.605263542997609e-07   2.654285907450353e-05  -3.003053205533042e-04   1.293415179576354e-03 
+ 3.80000   3.85000    -1.224698045108018e-07   6.212940865995799e-06  -1.062930436168518e-04   6.017026747014354e-04 
+ 3.85000   3.87961    -2.342535915461977e-09   9.640656457137299e-08  -1.603764241163604e-05   1.867477001865822e-03  -7.087910709795342e-02   8.590319227296893e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-N.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Element2>N</Element2>
+    <Md5sum>bbd2075f093e8068b6b17bea05f0907e</Md5sum>
+    <Svn_Id>$Id: O-N.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/O-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+           <Element1>N</Element1>
+           <Md5sum>105ce333a4be2854b7f90667d3f34e52</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-O.skf">
+           <Element1>O</Element1>
+           <Md5sum>416c17bbcc6414a3269af56695460520</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.21 2.90 7.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>4.3</Density>
+      <Wavefunction>2.0 2.9  </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/O-O.skf b/skfiles/split/O-O.skf
new file mode 100644
index 0000000..76b01cc
--- /dev/null
+++ b/skfiles/split/O-O.skf
@@ -0,0 +1,664 @@
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+Spline
+51  4.20086
+2.335889339403146e+00  3.432786555347031e+00  -1.398074904091519e-01
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+ 1.90000   1.95000     2.284078588746813e-01  -8.241011538844509e-01   1.115791993775141e+00  -7.030269971726956e-01 
+ 1.95000   2.00000     1.899044027902500e-01  -7.177946569857321e-01   1.010337944199236e+00  -6.636700832513673e-01 
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+ 2.10000   2.15000     1.027721947815488e-01  -4.580152242777987e-01   7.293958133754990e-01  -5.456067321647766e-01 
+ 2.15000   2.20000     8.162672225957708e-02  -3.891676934314848e-01   6.475548035507828e-01  -5.062523788724274e-01 
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+ 2.25000   2.30000     4.868416801730192e-02  -2.745491374332245e-01   5.015824229745838e-01  -4.275458042685857e-01 
+ 2.30000   2.35000     3.615722397754362e-02  -2.275974886677807e-01   4.374505523342961e-01  -3.881778513636600e-01 
+ 2.35000   2.40000     2.582245369356981e-02  -1.867637673195783e-01   3.792238746297468e-01  -3.488730940793262e-01 
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+ 2.55000   2.60000     1.025023586529727e-03  -7.279559538123112e-02   2.055832182735937e-01  -1.997622861340669e-01 
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+ 2.85000   2.90000    -7.283517053157865e-03   2.733421721321523e-03   5.880604113981424e-02  -1.126851948013345e-01 
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+ 3.35000   3.40000    -1.655647128215168e-03   7.783279584745908e-03  -1.370954856170841e-02   1.040085298357647e-02 
+ 3.40000   3.45000    -1.299456913759198e-03   6.490331125951895e-03  -1.214942061417194e-02   9.812612891346838e-03 
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+ 3.50000   3.55000    -7.621858246508134e-04   4.349999575671956e-03  -9.302153030486976e-03   8.540520372301836e-03 
+ 3.55000   3.60000    -5.668736633968960e-04   3.483838175415525e-03  -8.021074974641705e-03   7.907906488428759e-03 
+ 3.60000   3.65000    -4.117459537516697e-04   2.741039976614566e-03  -6.834889001377385e-03   7.276354365835932e-03 
+ 3.65000   3.70000    -2.908716331286557e-04   2.112123734220599e-03  -5.743435846501999e-03   6.644518454416471e-03 
+ 3.70000   3.75000    -1.987934712270783e-04   1.587614037978520e-03  -4.746758078339523e-03   6.012755937012946e-03 
+ 3.75000   3.80000    -1.305280700318747e-04   1.158033899672166e-03  -3.844844687787585e-03   5.380983632392423e-03 
+ 3.80000   3.85000    -8.156586381368646e-05   8.139068081363518e-04  -3.037697142928724e-03   4.749177082599219e-03 
+ 3.85000   3.90000    -4.787111912886563e-05   5.457559219629723e-04  -2.325320580538838e-03   4.117517300728685e-03 
+ 3.90000   3.95000    -2.588193481947308e-05   3.441052436645543e-04  -1.707692985429537e-03   3.485304692344112e-03 
+ 3.95000   4.00000    -1.251024201327615e-05   1.994757303141808e-04  -1.184897281577918e-03   2.855156622058331e-03 
+ 4.00000   4.05000    -5.141804123754627e-06   1.023996768218268e-04  -7.566237882691694e-04   2.217303225944347e-03 
+ 4.05000   4.10000    -1.636216850093176e-06   4.336707218949258e-05  -4.240283043775185e-04   1.608206595051111e-03 
+ 4.10000   4.15000    -3.269081771809564e-07   1.302579121462413e-05  -1.827973151198527e-04   8.917882289899795e-04 
+ 4.15000   4.20086    -2.113837562563343e-08   1.434471420063630e-06  -4.902908077135393e-05   1.171442731825420e-03  -1.702145011079335e-02   1.022112284503764e-01 
+
+RangeSep
+LC 0.300000
+<Documentation>
+  <General>
+    <Identifier>O-O.skf</Identifier>
+    <Author>Van Quan Vuong (v2quan89@gmail.com)</Author>
+    <Creation>2018</Creation>
+    <Element1>O</Element1>
+    <Md5sum>34900744b8291eaf63ebbecdcbd2119b</Md5sum>
+    <Svn_Id>$Id: O-O.skf 5831 2018-04-25 12:18:26Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/O-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-O.skf">
+           <Element1>C</Element1>
+           <Element2>O</Element2>
+           <Md5sum>fb4fb8c89c7f1ce17df07607c48f7126</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="H-O.skf">
+           <Element1>H</Element1>
+           <Element2>O</Element2>
+           <Md5sum>7bdc56e9c3a15dcfc545ef125bbe122c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="N-O.skf">
+           <Element1>N</Element1>
+           <Element2>O</Element2>
+           <Md5sum>3202635fc067a1c45bc326399553a471</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-C.skf">
+           <Element1>O</Element1>
+           <Element2>C</Element2>
+           <Md5sum>3313b2ea5e340c0a55473176c7c9a55d</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-H.skf">
+           <Element1>O</Element1>
+           <Element2>H</Element2>
+           <Md5sum>7bdc56e9c3a15dcfc545ef125bbe122c</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+       <Partner Identifier="O-N.skf">
+           <Element1>O</Element1>
+           <Element2>N</Element2>
+           <Md5sum>f8178fb27880243d6a59dc1b845d3929</Md5sum>
+           <SvnLoc>trunk/skful/ob2</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pxchybrid (omega = 0.3)</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>3</Power>
+      <Potential>4.0</Potential>
+      <Density>3.8</Density>
+      <Wavefunction>2.8 2.8  </Wavefunction>
+    </Basis>
+    <Hubbard>atom</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>various seePublication</Ab_initio>
+    <Fit_systems>various small molecules seePublication</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+      see Publication
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit> Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J. Kranz,
+            Thilo Mast, Thomas A. Niehaus, Stephan Irle, and Marcus Elstner, J. Chem. Theor. and Comput., 
+             2018, 14 (1), pp 115–12, DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947
+      </Fit>
+    </Publications>
+    <Notes>
+       only in combination with LCDFTB2 . 
+       range separation parameter omega =  0.3
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/split/efit.in b/skfiles/split/efit.in
new file mode 100644
index 0000000..8b9b940
--- /dev/null
+++ b/skfiles/split/efit.in
@@ -0,0 +1,91 @@
+$system:
+ncpus    16
+dftb     lctddftb+
+skgen    skgennode
+#onecent  hfatom
+onecent  hfatom_spin
+twocent  sktwocnt_lr
+outfile  gasefit.log
+libdir   ../libskf
+omega    0.3
+power    4
+dgrid    0.02
+ngrid    500
+grids    grids
+dftb_inp dftb_inp
+rep.in   rep.in
+gasrepfit gasrepfit
+$end
+
+$addHamiltonian:
+  MaxAngularMomentum = {
+    H  = "s"
+    C  = "p"
+    N  = "p"
+    O  = "p"
+  }
+  RangeSep = {
+     Enable = Yes
+     Algorithm = tr{
+       Threshold = 1e-16
+     }
+  }
+$end
+
+$genetic_algrithm:
+ga              1
+popsize         16  
+ngen            1 
+pmut            0.3 
+pcross          0.9
+score_type      1 
+seed            0
+runtest         0
+readr           1
+$end
+
+$atom_types:# name, opt type, lmax, denr (min, guess, max, precision), wr_s (min, guess, max, precision), wr_p (min, guess, max, precision),
+H  1  0  7.7  7.7  7.7  1  2.1  2.1  2.1  1  
+C  2  1  6.1  6.1  6.1  1  2.9  2.9  2.9  1  2.9  2.9  2.9  1  
+N  1  1  4.3  4.3  4.3  1  2.0  2.0  2.0  1  2.9  2.9  2.9  1  
+O  2  1  3.8  3.8  3.8  1  2.8  2.8  2.8  1  2.8  2.8  2.8  1  
+$end
+
+$compounds:#  str, charge, charge type, cweight, cfile, start, end, ref, evweight, evfile
+  ../../../geom_bnl0.3/h2.xyz            0 1 0   ../../../geom_bnl0.3/h2.chg          -1 -1 0 4   ../../../geom_bnl0.3/h2_-1_-1.eig        
+  ../../../geom_bnl0.3/ch4.xyz           0 1 0   ../../../geom_bnl0.3/ch4.chg         -3 -1 0 2   ../../../geom_bnl0.3/ch4_-3_-1.eig       
+  ../../../geom_bnl0.3/hcch.xyz          0 1 0   ../../../geom_bnl0.3/hcch.chg        -4 -1 0 1   ../../../geom_bnl0.3/hcch_-4_-1.eig      
+  ../../../geom_bnl0.3/h2cchch3.xyz      0 1 0   ../../../geom_bnl0.3/h2cchch3.chg    -4 -1 0 1   ../../../geom_bnl0.3/h2cchch3_-4_-1.eig  
+  ../../../geom_bnl0.3/h3cch2ch3.xyz     0 1 0   ../../../geom_bnl0.3/h3cch2ch3.chg   -4 -1 0 1   ../../../geom_bnl0.3/h3cch2ch3_-4_-1.eig 
+  ../../../geom_bnl0.3/h3cch3.xyz        0 1 0   ../../../geom_bnl0.3/h3cch3.chg      -4 -1 0 1   ../../../geom_bnl0.3/h3cch3_-4_-1.eig    
+  ../../../geom_bnl0.3/c6h6.xyz          0 1 0   ../../../geom_bnl0.3/c6h6.chg        -4 -1 0 1   ../../../geom_bnl0.3/c6h6_-4_-1.eig      
+  ../../../geom_bnl0.3/h2cch2.xyz        0 1 0   ../../../geom_bnl0.3/h2cch2.chg      -4 -1 0 1   ../../../geom_bnl0.3/h2cch2_-4_-1.eig    
+  ../../../geom_bnl0.3/n2.xyz            0 1 0   ../../../geom_bnl0.3/n2.chg          -4 -1 0 1   ../../../geom_bnl0.3/n2_-4_-1.eig        
+  ../../../geom_bnl0.3/hcn.xyz           0 1 0   ../../../geom_bnl0.3/hcn.chg         -4 -1 0 1   ../../../geom_bnl0.3/hcn_-4_-1.eig       
+  ../../../geom_bnl0.3/nh3.xyz           0 1 0   ../../../geom_bnl0.3/nh3.chg         -3 -1 0 2   ../../../geom_bnl0.3/nh3_-3_-1.eig       
+  ../../../geom_bnl0.3/hn_ch3_2.xyz      0 1 0   ../../../geom_bnl0.3/hn_ch3_2.chg    -4 -1 0 1   ../../../geom_bnl0.3/hn_ch3_2_-4_-1.eig  
+  ../../../geom_bnl0.3/n_ch3_3.xyz       0 1 0   ../../../geom_bnl0.3/n_ch3_3.chg     -4 -1 0 1   ../../../geom_bnl0.3/n_ch3_3_-4_-1.eig   
+  ../../../geom_bnl0.3/h2nnh2.xyz        0 1 0   ../../../geom_bnl0.3/h2nnh2.chg      -4 -1 0 1   ../../../geom_bnl0.3/h2nnh2_-4_-1.eig    
+  ../../../geom_bnl0.3/hnnh.xyz          0 1 0   ../../../geom_bnl0.3/hnnh.chg        -4 -1 0 1   ../../../geom_bnl0.3/hnnh_-4_-1.eig      
+  ../../../geom_bnl0.3/hnch2.xyz         0 1 0   ../../../geom_bnl0.3/hnch2.chg       -4 -1 0 1   ../../../geom_bnl0.3/hnch2_-4_-1.eig     
+  ../../../geom_bnl0.3/h2nch3.xyz        0 1 0   ../../../geom_bnl0.3/h2nch3.chg      -4 -1 0 1   ../../../geom_bnl0.3/h2nch3_-4_-1.eig    
+  ../../../geom_bnl0.3/pyridine.xyz      0 1 0   ../../../geom_bnl0.3/pyridine.chg    -4 -1 0 1   ../../../geom_bnl0.3/pyridine_-4_-1.eig  
+  ../../../geom_bnl0.3/hoch3.xyz         0 1 0   ../../../geom_bnl0.3/hoch3.chg       -4 -1 0 1   ../../../geom_bnl0.3/hoch3_-4_-1.eig     
+  ../../../geom_bnl0.3/h3coch3.xyz       0 1 0   ../../../geom_bnl0.3/h3coch3.chg     -4 -1 0 1   ../../../geom_bnl0.3/h3coch3_-4_-1.eig   
+  ../../../geom_bnl0.3/h2noch3.xyz       0 1 0   ../../../geom_bnl0.3/h2noch3.chg     -4 -1 0 1   ../../../geom_bnl0.3/h2noch3_-4_-1.eig   
+  ../../../geom_bnl0.3/hcooh.xyz         0 1 0   ../../../geom_bnl0.3/hcooh.chg       -4 -1 0 1   ../../../geom_bnl0.3/hcooh_-4_-1.eig     
+  ../../../geom_bnl0.3/h2o.xyz           0 1 0   ../../../geom_bnl0.3/h2o.chg         -3 -1 0 2   ../../../geom_bnl0.3/h2o_-3_-1.eig       
+  ../../../geom_bnl0.3/co.xyz            0 1 0   ../../../geom_bnl0.3/co.chg          -4 -1 0 1   ../../../geom_bnl0.3/co_-4_-1.eig        
+  ../../../geom_bnl0.3/d24.xyz           0 1 0   ../../../geom_bnl0.3/d24.chg         -4 -1 0 1   ../../../geom_bnl0.3/d24_-4_-1.eig       
+  ../../../geom_bnl0.3/o2.xyz            0 1 0   ../../../geom_bnl0.3/o2.chg          -4 -1 0 1   ../../../geom_bnl0.3/o2_-4_-1.eig        
+  ../../../geom_bnl0.3/h3cno2.xyz        0 1 0   ../../../geom_bnl0.3/h3cno2.chg      -4 -1 0 1   ../../../geom_bnl0.3/h3cno2_-4_-1.eig    
+  ../../../geom_bnl0.3/hno2.xyz          0 1 0   ../../../geom_bnl0.3/hno2.chg        -4 -1 0 1   ../../../geom_bnl0.3/hno2_-4_-1.eig      
+  ../../../geom_bnl0.3/hcooch3.xyz       0 1 0   ../../../geom_bnl0.3/hcooch3.chg     -4 -1 0 1   ../../../geom_bnl0.3/hcooch3_-4_-1.eig   
+  ../../../geom_bnl0.3/hooh.xyz          0 1 0   ../../../geom_bnl0.3/hooh.chg        -4 -1 0 1   ../../../geom_bnl0.3/hooh_-4_-1.eig      
+  ../../../geom_bnl0.3/co2.xyz           0 1 0   ../../../geom_bnl0.3/co2.chg         -4 -1 0 1   ../../../geom_bnl0.3/co2_-4_-1.eig       
+  ../../../geom_bnl0.3/h2co.xyz          0 1 0   ../../../geom_bnl0.3/h2co.chg        -4 -1 0 1   ../../../geom_bnl0.3/h2co_-4_-1.eig      
+  ../../../geom_bnl0.3/h3ccooh.xyz       0 1 0   ../../../geom_bnl0.3/h3ccooh.chg     -4 -1 0 1   ../../../geom_bnl0.3/h3ccooh_-4_-1.eig   
+  ../../../geom_bnl0.3/hno3.xyz          0 1 0   ../../../geom_bnl0.3/hno3.chg        -4 -1 0 1   ../../../geom_bnl0.3/hno3_-4_-1.eig      
+  ../../../geom_bnl0.3/n2o.xyz           0 1 0   ../../../geom_bnl0.3/n2o.chg         -4 -1 0 1   ../../../geom_bnl0.3/n2o_-4_-1.eig       
+  ../../../geom_bnl0.3/h3cooh.xyz        0 1 0   ../../../geom_bnl0.3/h3cooh.chg      -4 -1 0 1   ../../../geom_bnl0.3/h3cooh_-4_-1.eig       
+$end