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
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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+Spline
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+ 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
+
+
+ C-C.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ 8a2588bb7435107fe2b1e4fe28ac8538
+ $Id: C-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/C-C.skf $
+
+
+ C
+ H
+ 13413e20dd3926a8c5b75aa312b872e6
+ trunk/skful/ob2
+
+
+ C
+ N
+ 10f5f8237ae487a6936789852a81bacf
+ trunk/skful/ob2
+
+
+ C
+ O
+ 2f15434711147538da1f7c5d667b0953
+ trunk/skful/ob2
+
+
+ H
+ C
+ c162dd09464f99995ce05443f1a9a30c
+ trunk/skful/ob2
+
+
+ N
+ C
+ 8e34d8381129571066097842ca94cb24
+ trunk/skful/ob2
+
+
+ O
+ C
+ ae95c5625e9ad0835e2ccd63ac8978b0
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 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
+
+
+ C-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ H
+ 13413e20dd3926a8c5b75aa312b872e6
+ $Id: C-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/C-H.skf $
+
+
+ C
+ 8a2588bb7435107fe2b1e4fe28ac8538
+ trunk/skful/ob2
+
+
+ H
+ 13e6d8f286231cfd348ae26a6c849ff5
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+ 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
+
+
+ C-N.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ N
+ 10f5f8237ae487a6936789852a81bacf
+ $Id: C-N.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/C-N.skf $
+
+
+ C
+ 8a2588bb7435107fe2b1e4fe28ac8538
+ trunk/skful/ob2
+
+
+ N
+ 5a49bc582cd3185870d9dfdb9b97129c
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 3.80000 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
+
+
+ C-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ O
+ 2f15434711147538da1f7c5d667b0953
+ $Id: C-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/C-O.skf $
+
+
+ C
+ 8a2588bb7435107fe2b1e4fe28ac8538
+ trunk/skful/ob2
+
+
+ O
+ 20fe5af2b13b6428dd603de959c1514d
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+ c162dd09464f99995ce05443f1a9a30c
+ $Id: H-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/H-C.skf $
+
+
+ C
+ 8a2588bb7435107fe2b1e4fe28ac8538
+ trunk/skful/ob2
+
+
+ H
+ 13e6d8f286231cfd348ae26a6c849ff5
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+Spline
+23 2.08059
+2.230306601255489e+00 9.819130187677499e-01 -2.064380892245302e-01
+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
+ 1.45000 1.50000 1.525624470201764e-02 -9.115369341969415e-02 1.948717677542550e-01 -1.726541753369410e-01
+ 1.50000 1.55000 1.116415767850145e-02 -7.296142295929568e-02 1.689736414537139e-01 -1.472523679117657e-01
+ 1.55000 1.60000 7.920114088181978e-03 -5.716845157326252e-02 1.468857862669490e-01 -1.440920870607081e-01
+ 1.60000 1.65000 5.410894464303634e-03 -4.356056359952292e-02 1.252719732078428e-01 -1.366874552360821e-01
+ 1.65000 1.70000 3.528960285442590e-03 -3.205852219300930e-02 1.047688549224305e-01 -1.305007477527789e-01
+ 1.70000 1.75000 2.171643719629104e-03 -2.256039230891208e-02 8.519374275951368e-02 -1.236866938778024e-01
+ 1.75000 1.80000 1.241147624347558e-03 -1.496866823704422e-02 6.664073867784330e-02 -1.181641012281330e-01
+ 1.80000 1.85000 6.445455465364385e-04 -9.190825128470883e-03 4.891612349362334e-02 -1.066830089742870e-01
+ 1.85000 1.90000 2.939592227251666e-04 -5.099335346415698e-03 3.291367214748028e-02 -8.555015328670572e-02
+ 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
+
+
+ H-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ 13e6d8f286231cfd348ae26a6c849ff5
+ $Id: H-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/H-H.skf $
+
+
+ C
+ H
+ 13413e20dd3926a8c5b75aa312b872e6
+ trunk/skful/ob2
+
+
+ H
+ C
+ c162dd09464f99995ce05443f1a9a30c
+ trunk/skful/ob2
+
+
+ H
+ N
+ 8fa8afe4dd348c101d95f3bd5a9bf604
+ trunk/skful/ob2
+
+
+ H
+ O
+ 483614593520338c3ae906c920224959
+ trunk/skful/ob2
+
+
+ N
+ H
+ e8f767aa10fb44ceaaf0b93446731ae2
+ trunk/skful/ob2
+
+
+ O
+ H
+ 9457e1aa7c823ed2c97ff0044c3aaed6
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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
@@ -0,0 +1,650 @@
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+ 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
+
+
+ H-N.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ N
+ 8fa8afe4dd348c101d95f3bd5a9bf604
+ $Id: H-N.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/H-N.skf $
+
+
+ H
+ 13e6d8f286231cfd348ae26a6c849ff5
+ trunk/skful/ob2
+
+
+ N
+ 5a49bc582cd3185870d9dfdb9b97129c
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 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
+
+
+ H-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ O
+ 483614593520338c3ae906c920224959
+ $Id: H-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/H-O.skf $
+
+
+ H
+ 13e6d8f286231cfd348ae26a6c849ff5
+ trunk/skful/ob2
+
+
+ O
+ 20fe5af2b13b6428dd603de959c1514d
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 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
+
+
+ N-C.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ C
+ 8e34d8381129571066097842ca94cb24
+ $Id: N-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/N-C.skf $
+
+
+ C
+ 8a2588bb7435107fe2b1e4fe28ac8538
+ trunk/skful/ob2
+
+
+ N
+ 5a49bc582cd3185870d9dfdb9b97129c
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+Spline
+56 3.96087
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+ 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
+
+
+ N-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ H
+ e8f767aa10fb44ceaaf0b93446731ae2
+ $Id: N-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/N-H.skf $
+
+
+ H
+ 13e6d8f286231cfd348ae26a6c849ff5
+ trunk/skful/ob2
+
+
+ N
+ 5a49bc582cd3185870d9dfdb9b97129c
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+ 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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+Spline
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+ 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
+
+
+ N-N.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ 5a49bc582cd3185870d9dfdb9b97129c
+ $Id: N-N.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/N-N.skf $
+
+
+ C
+ N
+ 10f5f8237ae487a6936789852a81bacf
+ trunk/skful/ob2
+
+
+ H
+ N
+ 8fa8afe4dd348c101d95f3bd5a9bf604
+ trunk/skful/ob2
+
+
+ N
+ C
+ 8e34d8381129571066097842ca94cb24
+ trunk/skful/ob2
+
+
+ N
+ H
+ e8f767aa10fb44ceaaf0b93446731ae2
+ trunk/skful/ob2
+
+
+ N
+ O
+ 442f15ff9d0bd25bf6054a490984e3dc
+ trunk/skful/ob2
+
+
+ O
+ N
+ f3a3f187df06787668071b76b4b9dec0
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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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
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+ 3.15000 3.20000 -9.367641290525571e-04 5.135350547679851e-03 -1.053690032534423e-02 9.203541685825602e-03
+ 3.20000 3.25000 -7.051884097711959e-04 4.150687077789115e-03 -9.156369072470385e-03 8.686508854246079e-03
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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
+
+
+ N-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ O
+ 442f15ff9d0bd25bf6054a490984e3dc
+ $Id: N-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/N-O.skf $
+
+
+ N
+ 5a49bc582cd3185870d9dfdb9b97129c
+ trunk/skful/ob2
+
+
+ O
+ 20fe5af2b13b6428dd603de959c1514d
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+ 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
+
+
+ O-C.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ O
+ C
+ ae95c5625e9ad0835e2ccd63ac8978b0
+ $Id: O-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/O-C.skf $
+
+
+ C
+ 8a2588bb7435107fe2b1e4fe28ac8538
+ trunk/skful/ob2
+
+
+ O
+ 20fe5af2b13b6428dd603de959c1514d
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+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
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+ 1.85000 1.90000 3.696524328467944e-02 -1.879319153545539e-01 3.350197592863257e-01 -2.709274781169919e-01
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+ 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
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+ 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
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+ 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
+
+
+ O-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ O
+ H
+ 9457e1aa7c823ed2c97ff0044c3aaed6
+ $Id: O-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/O-H.skf $
+
+
+ H
+ 13e6d8f286231cfd348ae26a6c849ff5
+ trunk/skful/ob2
+
+
+ O
+ 20fe5af2b13b6428dd603de959c1514d
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+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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+Spline
+47 3.87961
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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
+
+
+ O-N.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ O
+ N
+ f3a3f187df06787668071b76b4b9dec0
+ $Id: O-N.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/O-N.skf $
+
+
+ N
+ 5a49bc582cd3185870d9dfdb9b97129c
+ trunk/skful/ob2
+
+
+ O
+ 20fe5af2b13b6428dd603de959c1514d
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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
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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
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+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.918895366560E-05 3.118354770006E-06 0.000000000000E+00 -2.969511412838E-05 3.075373050911E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -8.595043103758E-06 -6.298409877391E-06 0.000000000000E+00 4.071017583307E-05 -3.127723761093E-05
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.834755631929E-05 3.149039847886E-06 0.000000000000E+00 -3.001905503804E-05 3.041502536956E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -7.300071466036E-06 -6.301639865454E-06 0.000000000000E+00 4.091367759620E-05 -3.084128228548E-05
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.751184401019E-05 3.177963977704E-06 0.000000000000E+00 -3.032727707235E-05 3.007022060958E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -6.027379890892E-06 -6.302344808926E-06 0.000000000000E+00 4.109840045707E-05 -3.040099491492E-05
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.668210413178E-05 3.205162812493E-06 0.000000000000E+00 -3.061992301905E-05 2.971954452920E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.777036449221E-06 -6.300583087330E-06 0.000000000000E+00 4.126465197643E-05 -2.995663132938E-05
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.585863057894E-05 3.230656303772E-06 0.000000000000E+00 -3.089717275881E-05 2.936326755749E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.549095614702E-06 -6.296412744472E-06 0.000000000000E+00 4.141274116460E-05 -2.950844340381E-05
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.504187821949E-05 3.254357745215E-06 0.000000000000E+00 -3.115933796950E-05 2.900172212033E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.343598647329E-06 -6.289891465690E-06 0.000000000000E+00 4.154297827015E-05 -2.905667903007E-05
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.423174137978E-05 3.276488674572E-06 0.000000000000E+00 -3.140590768173E-05 2.863469371685E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.160573974239E-06 -6.281076555537E-06 0.000000000000E+00 4.165567457184E-05 -2.860158209147E-05
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.342878525392E-05 3.296940271988E-06 0.000000000000E+00 -3.163777180810E-05 2.826288560674E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.756378909833E-11 -6.270024917703E-06 0.000000000000E+00 4.175114218152E-05 -2.814339244512E-05
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.263317349196E-05 3.315767528509E-06 0.000000000000E+00 -3.185484235325E-05 2.788635705281E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.138006699533E-06 -6.256793034385E-06 0.000000000000E+00 4.182969384704E-05 -2.768234590098E-05
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.184514823131E-05 3.332992075876E-06 0.000000000000E+00 -3.205729037792E-05 2.750532159997E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.253566653886E-06 -6.241436947907E-06 0.000000000000E+00 4.189164276608E-05 -2.721867420906E-05
+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.106494024924E-05 3.348642516911E-06 0.000000000000E+00 -3.224525241309E-05 2.712006986911E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3.346661491159E-06 -6.224012242689E-06 0.000000000000E+00 4.193730240228E-05 -2.675260504755E-05
+Spline
+51 4.20086
+2.342632571909297e+00 3.442726994266245e+00 -1.374259006474509e-01
+ 1.69592 1.70000 4.510669874881530e-01 -1.378622608083440e+00 1.614803113033406e+00 -9.280799391388403e-01
+ 1.70000 1.75000 4.454690248730188e-01 -1.365492162250784e+00 1.603443414578347e+00 -8.693931961297788e-01
+ 1.75000 1.80000 3.810943511474091e-01 -1.211668269763923e+00 1.473034435158880e+00 -8.289033576157364e-01
+ 1.80000 1.85000 3.240899108274082e-01 -1.070581601430153e+00 1.348698931516519e+00 -7.889932577046104e-01
+ 1.85000 1.90000 2.738339539274787e-01 -9.416291577112852e-01 1.230349942860828e+00 -7.489278174207893e-01
+ 1.90000 1.95000 2.297347549218891e-01 -8.242111220558588e-01 1.118010770247710e+00 -7.089040000314452e-01
+ 1.95000 2.00000 1.912306127447115e-01 -7.177268250313236e-01 1.011675170242993e+00 -6.688690314303711e-01
+ 2.00000 2.05000 1.577898507898239e-01 -6.215758257427519e-01 9.113448155284372e-01 -6.288370447866684e-01
+ 2.05000 2.10000 1.289108169109092e-01 -5.351576220258085e-01 8.170192588104372e-01 -5.888042815212704e-01
+ 2.10000 2.15000 1.041218834214546e-01 -4.578717282561739e-01 7.286986165822462e-01 -5.487716427889919e-01
+ 2.15000 2.20000 8.298144709475294e-02 -3.891176539188670e-01 6.463828701638977e-01 -5.087392825433619e-01
+ 2.20000 2.25000 6.507792916390133e-02 -3.282949115215521e-01 5.700719777823930e-01 -4.687056838167001e-01
+ 2.25000 2.30000 5.002977532180267e-02 -2.748030063719383e-01 4.997661252098883e-01 -4.286767605344148e-01
+ 2.30000 2.35000 3.748545572116371e-02 -2.280414695549577e-01 4.354646111297263e-01 -3.886303739454968e-01
+ 2.35000 2.40000 2.712346497449691e-02 -1.874097362465761e-01 3.771700550379015e-01 -3.486491651470607e-01
+ 2.40000 2.45000 1.865232215411950e-02 -1.523075994813890e-01 3.248726802658425e-01 -3.084247084908663e-01
+ 2.45000 2.50000 1.181057079215327e-02 -1.221335167684861e-01 2.786089739922123e-01 -2.691080654701545e-01
+ 2.50000 2.55000 6.366778880525739e-03 -9.629092986029111e-02 2.382427641716893e-01 -2.264034157771682e-01
+ 2.55000 2.60000 2.119538870968274e-03 -7.416467906145102e-02 2.042822518051142e-01 -1.971079165417019e-01
+ 2.60000 2.65000 -1.102627942159219e-03 -5.521476325500227e-02 1.747160643238588e-01 -1.813760042194008e-01
+ 2.65000 2.70000 -3.449247944627103e-03 -3.910347685426194e-02 1.475096636909488e-01 -1.683385225230939e-01
+ 2.70000 2.75000 -5.056689943428222e-03 -2.561504940409021e-02 1.222588853124845e-01 -1.538663243275673e-01
+ 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
+
+
+ O-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ O
+ 20fe5af2b13b6428dd603de959c1514d
+ $Id: O-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/base/O-O.skf $
+
+
+ C
+ O
+ 2f15434711147538da1f7c5d667b0953
+ trunk/skful/ob2
+
+
+ H
+ O
+ 483614593520338c3ae906c920224959
+ trunk/skful/ob2
+
+
+ N
+ O
+ 442f15ff9d0bd25bf6054a490984e3dc
+ trunk/skful/ob2
+
+
+ O
+ C
+ ae95c5625e9ad0835e2ccd63ac8978b0
+ trunk/skful/ob2
+
+
+ O
+ H
+ 9457e1aa7c823ed2c97ff0044c3aaed6
+ trunk/skful/ob2
+
+
+ O
+ N
+ f3a3f187df06787668071b76b4b9dec0
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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
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+ N
+ 60d1ae7ca041b5a5c78e7e98cb3e8057
+ trunk/skful/ob2
+
+
+ C
+ O
+ eb6eecf0b380aafde2a3c87011732d3e
+ trunk/skful/ob2
+
+
+ H
+ C
+ bcd627eb94638e28bfdd2e4c5e4567d8
+ trunk/skful/ob2
+
+
+ N
+ C
+ c777576b0471e852ce338750c95b5bde
+ trunk/skful/ob2
+
+
+ O
+ C
+ 8f3ec7447034363b1a8b72c6adc612a2
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
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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 -7.162742816389E-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 2.200639198198E-05
+Spline
+48 3.49977
+1.922359941770399e+00 1.913827568481976e+00 -1.695135479050526e-01
+ 1.11863 1.15000 6.198076601503422e-01 -1.517359471555510e+00 1.458455532692107e+00 -6.499993148583804e-01
+ 1.15000 1.20000 5.736232601281667e-01 -1.427774919366711e+00 1.397284097170785e+00 -6.289969222972397e-01
+ 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
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+ 1.55000 1.60000 1.881155876085119e-01 -5.873480026434257e-01 7.403608188802639e-01 -4.430192548969736e-01
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+ 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
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+ 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
+
+
+ C-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ H
+ f54e69c1a7ee0a376719fb8e18cd3aaa
+ $Id: C-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/C-H.skf $
+
+
+ C
+ f649238242b767cf42dbbb7a70dca3ba
+ trunk/skful/ob2
+
+
+ H
+ 92684d92cdf0e0a9906deade03f5029f
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+ 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
+
+
+ C-N.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ N
+ 60d1ae7ca041b5a5c78e7e98cb3e8057
+ $Id: C-N.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/C-N.skf $
+
+
+ C
+ f649238242b767cf42dbbb7a70dca3ba
+ trunk/skful/ob2
+
+
+ N
+ 2621161e8ce5da8aa800e168ac312668
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 2.20000 2.25000 1.243621560023285e-01 -5.470633780769812e-01 8.676023337810524e-01 -6.660854587685440e-01
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+ 2.55000 2.60000 1.319780308330942e-02 -1.525239188647521e-01 3.159242967016598e-01 -3.378316574741148e-01
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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
+
+
+ C-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ O
+ eb6eecf0b380aafde2a3c87011732d3e
+ $Id: C-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/C-O.skf $
+
+
+ C
+ f649238242b767cf42dbbb7a70dca3ba
+ trunk/skful/ob2
+
+
+ O
+ 591a8e3166ae757920a537e032a8502f
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+ 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
+
+
+ H-C.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ C
+ bcd627eb94638e28bfdd2e4c5e4567d8
+ $Id: H-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/H-C.skf $
+
+
+ C
+ f649238242b767cf42dbbb7a70dca3ba
+ trunk/skful/ob2
+
+
+ H
+ 92684d92cdf0e0a9906deade03f5029f
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+Spline
+23 2.08059
+2.271056336907034e+00 1.008252260045958e+00 -2.041469755987715e-01
+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
+ 1.40000 1.45000 2.021494977440572e-02 -1.128764359977826e-01 2.295189449948996e-01 -2.048148188603612e-01
+ 1.45000 1.50000 1.511932348464629e-02 -9.146065263974534e-02 1.987967221658453e-01 -1.710055965653423e-01
+ 1.50000 1.55000 1.102190695850296e-02 -7.286352239740085e-02 1.731458826810440e-01 -1.615442309028067e-01
+ 1.55000 1.60000 7.791402516472675e-03 -5.676051586106749e-02 1.489142480456229e-01 -1.533410132751131e-01
+ 1.60000 1.65000 5.306494716873967e-03 -4.301914865606853e-02 1.259130960543560e-01 -1.439023825492489e-01
+ 1.65000 1.70000 3.452332226387779e-03 -3.150710691975234e-02 1.043277386719687e-01 -1.348677287802709e-01
+ 1.70000 1.75000 2.120937760982549e-03 -2.208584101840749e-02 8.409757935492805e-02 -1.254525802817699e-01
+ 1.75000 1.80000 1.211208085914273e-03 -1.461697743502796e-02 6.527969231266255e-02 -1.171554337445241e-01
+ 1.80000 1.85000 6.289140157264655e-04 -8.967673956845629e-03 4.770637725098392e-02 -1.038448039912842e-01
+ 1.85000 1.90000 2.868156605127332e-04 -4.975872261681866e-03 3.212965665229128e-02 -8.360495149267275e-02
+ 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
+
+
+ H-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ 92684d92cdf0e0a9906deade03f5029f
+ $Id: H-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/H-H.skf $
+
+
+ C
+ H
+ f54e69c1a7ee0a376719fb8e18cd3aaa
+ trunk/skful/ob2
+
+
+ H
+ C
+ bcd627eb94638e28bfdd2e4c5e4567d8
+ trunk/skful/ob2
+
+
+ H
+ N
+ ea9fca9508344921230d7819c411d756
+ trunk/skful/ob2
+
+
+ H
+ O
+ 01a09a272ce441068878887baf1ca7c5
+ trunk/skful/ob2
+
+
+ N
+ H
+ baa7b00aab98f3d8d331077b0e1dc195
+ trunk/skful/ob2
+
+
+ O
+ H
+ 1d074447c8725b08a1fc771df72e03c0
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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
@@ -0,0 +1,650 @@
+0.020000 519
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+Spline
+56 3.96087
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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
+
+
+ H-N.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ N
+ ea9fca9508344921230d7819c411d756
+ $Id: H-N.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/H-N.skf $
+
+
+ H
+ 92684d92cdf0e0a9906deade03f5029f
+ trunk/skful/ob2
+
+
+ N
+ 2621161e8ce5da8aa800e168ac312668
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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
+ 1.35105 1.40000 2.778336166341523e-01 -9.581501217280530e-01 1.408892968862208e+00 -1.089794583318632e+00
+ 1.40000 1.45000 2.341801989867104e-01 -8.280532786531720e-01 1.248856634301867e+00 -9.990157891257558e-01
+ 1.45000 1.50000 1.957747996661658e-01 -7.106602336414283e-01 1.099004265933004e+00 -9.204097089416600e-01
+ 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
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+ 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
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+ 2.25000 2.30000 6.818889994075831e-04 -2.170362818058836e-02 1.000540880840419e-01 -1.484093552018667e-01
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+ 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
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+ 2.60000 2.65000 -4.470727986495342e-04 2.047678058363707e-03 -3.236667679530117e-03 2.874582971553207e-05
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+ 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
+
+
+ H-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ O
+ 01a09a272ce441068878887baf1ca7c5
+ $Id: H-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/H-O.skf $
+
+
+ H
+ 92684d92cdf0e0a9906deade03f5029f
+ trunk/skful/ob2
+
+
+ O
+ 591a8e3166ae757920a537e032a8502f
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 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
+
+
+ N-C.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ C
+ c777576b0471e852ce338750c95b5bde
+ $Id: N-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/N-C.skf $
+
+
+ C
+ f649238242b767cf42dbbb7a70dca3ba
+ trunk/skful/ob2
+
+
+ N
+ 2621161e8ce5da8aa800e168ac312668
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+Spline
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+ 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
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+ 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
+
+
+ N-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ H
+ baa7b00aab98f3d8d331077b0e1dc195
+ $Id: N-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/N-H.skf $
+
+
+ H
+ 92684d92cdf0e0a9906deade03f5029f
+ trunk/skful/ob2
+
+
+ N
+ 2621161e8ce5da8aa800e168ac312668
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+
+RangeSep
+LC 0.300000
+
+
+ N-N.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ 2621161e8ce5da8aa800e168ac312668
+ $Id: N-N.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/N-N.skf $
+
+
+ C
+ N
+ 60d1ae7ca041b5a5c78e7e98cb3e8057
+ trunk/skful/ob2
+
+
+ H
+ N
+ ea9fca9508344921230d7819c411d756
+ trunk/skful/ob2
+
+
+ N
+ C
+ c777576b0471e852ce338750c95b5bde
+ trunk/skful/ob2
+
+
+ N
+ H
+ baa7b00aab98f3d8d331077b0e1dc195
+ trunk/skful/ob2
+
+
+ N
+ O
+ c2cabf16228a6369fde48f689e866333
+ trunk/skful/ob2
+
+
+ O
+ N
+ 17512f48e73953ac1ce8a182b88646c9
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+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
+
+
+ N-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ O
+ c2cabf16228a6369fde48f689e866333
+ $Id: N-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/N-O.skf $
+
+
+ N
+ 2621161e8ce5da8aa800e168ac312668
+ trunk/skful/ob2
+
+
+ O
+ 591a8e3166ae757920a537e032a8502f
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+Spline
+56 4.20086
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+ 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
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+ 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
+
+
+ O-C.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ O
+ C
+ 8f3ec7447034363b1a8b72c6adc612a2
+ $Id: O-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/O-C.skf $
+
+
+ C
+ f649238242b767cf42dbbb7a70dca3ba
+ trunk/skful/ob2
+
+
+ O
+ 591a8e3166ae757920a537e032a8502f
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 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
+
+
+ O-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ O
+ H
+ 1d074447c8725b08a1fc771df72e03c0
+ $Id: O-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/O-H.skf $
+
+
+ H
+ 92684d92cdf0e0a9906deade03f5029f
+ trunk/skful/ob2
+
+
+ O
+ 591a8e3166ae757920a537e032a8502f
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+
+ O
+ 591a8e3166ae757920a537e032a8502f
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+Spline
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+ 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
+
+
+ O-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ O
+ 591a8e3166ae757920a537e032a8502f
+ $Id: O-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/shift/O-O.skf $
+
+
+ C
+ O
+ eb6eecf0b380aafde2a3c87011732d3e
+ trunk/skful/ob2
+
+
+ H
+ O
+ 01a09a272ce441068878887baf1ca7c5
+ trunk/skful/ob2
+
+
+ N
+ O
+ c2cabf16228a6369fde48f689e866333
+ trunk/skful/ob2
+
+
+ O
+ C
+ 8f3ec7447034363b1a8b72c6adc612a2
+ trunk/skful/ob2
+
+
+ O
+ H
+ 1d074447c8725b08a1fc771df72e03c0
+ trunk/skful/ob2
+
+
+ O
+ N
+ 17512f48e73953ac1ce8a182b88646c9
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+Spline
+52 4.29913
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+ 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
+
+
+ C-C.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ 67c47c7631a926e514ba296c060765c9
+ $Id: C-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/C-C.skf $
+
+
+ C
+ H
+ 46f709c17ade80674fa80265ffbef6b3
+ trunk/skful/ob2
+
+
+ C
+ N
+ 4e4eea9b0f7dfe3e810b5d66db3be515
+ trunk/skful/ob2
+
+
+ C
+ O
+ fb4fb8c89c7f1ce17df07607c48f7126
+ trunk/skful/ob2
+
+
+ H
+ C
+ 46f709c17ade80674fa80265ffbef6b3
+ trunk/skful/ob2
+
+
+ N
+ C
+ da4b4d0fcde4eb1a458b77ef8d39fd62
+ trunk/skful/ob2
+
+
+ O
+ C
+ 3313b2ea5e340c0a55473176c7c9a55d
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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
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+ 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
+ 2.10000 2.15000 2.385588780112180e-02 -1.077777390872765e-01 2.018191053898405e-01 -1.882301575098082e-01
+ 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
+ 2.45000 2.50000 3.920067315908848e-03 -2.232200621366067e-02 6.073349568311594e-02 -8.374852103081691e-02
+ 2.50000 2.55000 2.945332179304755e-03 -1.687677055308022e-02 4.817121752849345e-02 -7.289441098897521e-02
+ 2.55000 2.60000 2.212809894098358e-03 -1.260635688264820e-02 3.723705588014720e-02 -6.204029702883868e-02
+ 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
+
+
+ C-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ H
+ 6f0bbfa8df30c705edf3970351bedfaf
+ $Id: C-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/C-H.skf $
+
+
+ C
+ 367ba679b8ee84a8c3b16d53dd8f5c4d
+ trunk/skful/ob2
+
+
+ H
+ 84e6bf4c510d6a1cd6bc8e37413f59a7
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 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
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+ 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
+
+
+ C-N.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ N
+ 25c1f2a8eaafe0eb873a2e14844f7633
+ $Id: C-N.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/C-N.skf $
+
+
+ C
+ 367ba679b8ee84a8c3b16d53dd8f5c4d
+ trunk/skful/ob2
+
+
+ N
+ 105ce333a4be2854b7f90667d3f34e52
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.0 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 2.75000 2.80000 -8.267971386024198e-03 -6.102102973715141e-02 1.570605493528384e-01 -1.503841380378386e-01
+ 2.80000 2.85000 -1.094516951675439e-02 -4.644285583715141e-02 1.345029286471627e-01 -1.079956181261106e-01
+ 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
+
+
+ C-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ C
+ O
+ b2e0d4ad49c4c8a557d14b1fea60a009
+ $Id: C-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/C-O.skf $
+
+
+ C
+ 367ba679b8ee84a8c3b16d53dd8f5c4d
+ trunk/skful/ob2
+
+
+ O
+ 416c17bbcc6414a3269af56695460520
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 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
+ 2.45000 2.50000 3.920067315908848e-03 -2.232200621366067e-02 6.073349568311594e-02 -8.374852103081691e-02
+ 2.50000 2.55000 2.945332179304755e-03 -1.687677055308022e-02 4.817121752849345e-02 -7.289441098897521e-02
+ 2.55000 2.60000 2.212809894098358e-03 -1.260635688264820e-02 3.723705588014720e-02 -6.204029702883868e-02
+ 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
+
+
+ H-C.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ C
+ 8f001e2289795f8c7ca8c5a20d1ca21f
+ $Id: H-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/H-C.skf $
+
+
+ C
+ 367ba679b8ee84a8c3b16d53dd8f5c4d
+ trunk/skful/ob2
+
+
+ H
+ 84e6bf4c510d6a1cd6bc8e37413f59a7
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+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
+
+
+ H-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ d295be9465f4177981f156be080cfee0
+ $Id: H-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/H-H.skf $
+
+
+ C
+ H
+ 46f709c17ade80674fa80265ffbef6b3
+ trunk/skful/ob2
+
+
+ H
+ C
+ 46f709c17ade80674fa80265ffbef6b3
+ trunk/skful/ob2
+
+
+ H
+ N
+ 0646692b5bd84ccd329f3053e440438a
+ trunk/skful/ob2
+
+
+ H
+ O
+ 7bdc56e9c3a15dcfc545ef125bbe122c
+ trunk/skful/ob2
+
+
+ N
+ H
+ 0646692b5bd84ccd329f3053e440438a
+ trunk/skful/ob2
+
+
+ O
+ H
+ 7bdc56e9c3a15dcfc545ef125bbe122c
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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
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+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
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+ 1.45000 1.50000 2.136569129283945e-01 -7.917387305670193e-01 1.536955651754778e+00 -2.015809879202885e+00
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+ 2.35000 2.40000 2.019061575899627e-03 -1.605405410376496e-02 6.163211668634571e-02 -1.060429151332013e-01
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+ 2.45000 2.50000 9.259425139597870e-04 -6.788432418107851e-03 3.222895819406522e-02 -7.390645123140480e-02
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+ 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
+
+
+ H-N.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ N
+ 158c6c1e3434bf2f4b2ab80d633b9a76
+ $Id: H-N.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/H-N.skf $
+
+
+ H
+ 84e6bf4c510d6a1cd6bc8e37413f59a7
+ trunk/skful/ob2
+
+
+ N
+ 105ce333a4be2854b7f90667d3f34e52
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.0 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+Spline
+43 3.46954
+3.002322046325178e+00 2.914723407186204e+00 -4.255802698077693e-02
+ 1.39452 1.40000 2.376915482095005e-01 -8.413994780670353e-01 1.263076101383579e+00 -1.090478963694762e+00
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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
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+ 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
+
+
+ H-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ H
+ O
+ 71c65170868286773fabcaae6a463ea2
+ $Id: H-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/H-O.skf $
+
+
+ H
+ 84e6bf4c510d6a1cd6bc8e37413f59a7
+ trunk/skful/ob2
+
+
+ O
+ 416c17bbcc6414a3269af56695460520
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 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
+
+
+ N-C.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ C
+ 819271d20f8af70ab6a541fdab917721
+ $Id: N-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/N-C.skf $
+
+
+ C
+ 367ba679b8ee84a8c3b16d53dd8f5c4d
+ trunk/skful/ob2
+
+
+ N
+ 105ce333a4be2854b7f90667d3f34e52
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.0 2.9
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+ 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
+
+
+ N-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ H
+ e8fe54851a58649faeea58a679055746
+ $Id: N-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/N-H.skf $
+
+
+ H
+ 84e6bf4c510d6a1cd6bc8e37413f59a7
+ trunk/skful/ob2
+
+
+ N
+ 105ce333a4be2854b7f90667d3f34e52
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.0 2.9
+
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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
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+
+RangeSep
+LC 0.300000
+
+
+ N-N.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ 09169e8702a486647e2825b8cf047cc0
+ $Id: N-N.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/N-N.skf $
+
+
+ C
+ N
+ 4e4eea9b0f7dfe3e810b5d66db3be515
+ trunk/skful/ob2
+
+
+ H
+ N
+ 0646692b5bd84ccd329f3053e440438a
+ trunk/skful/ob2
+
+
+ N
+ C
+ da4b4d0fcde4eb1a458b77ef8d39fd62
+ trunk/skful/ob2
+
+
+ N
+ H
+ 0646692b5bd84ccd329f3053e440438a
+ trunk/skful/ob2
+
+
+ N
+ O
+ 3202635fc067a1c45bc326399553a471
+ trunk/skful/ob2
+
+
+ O
+ N
+ f8178fb27880243d6a59dc1b845d3929
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.0 2.9
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+Spline
+47 3.87961
+2.903153611694046e+00 4.700527278893474e+00 -1.498127833731946e-01
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+ 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
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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
+ 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
+
+
+ N-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ N
+ O
+ fd3a1c5412daa88c0278018b0085765a
+ $Id: N-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/N-O.skf $
+
+
+ N
+ 105ce333a4be2854b7f90667d3f34e52
+ trunk/skful/ob2
+
+
+ O
+ 416c17bbcc6414a3269af56695460520
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.0 2.9
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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+Spline
+56 4.20086
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+ 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
+
+
+ O-C.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ O
+ C
+ 2d1494a4a0a186d7b5db52aacd84192b
+ $Id: O-C.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/O-C.skf $
+
+
+ C
+ 367ba679b8ee84a8c3b16d53dd8f5c4d
+ trunk/skful/ob2
+
+
+ O
+ 416c17bbcc6414a3269af56695460520
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 3
+ 4.0
+ 6.1
+ 2.9 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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+ 2.90000 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
+
+
+ O-H.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ O
+ H
+ 9718cd441545f91a89f8521e5979bbf5
+ $Id: O-H.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/O-H.skf $
+
+
+ H
+ 84e6bf4c510d6a1cd6bc8e37413f59a7
+ trunk/skful/ob2
+
+
+ O
+ 416c17bbcc6414a3269af56695460520
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+ 1s
+ 0.50 1.0 2.0
+ 3
+ 4.0
+ 7.7
+ 2.1
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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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+ N
+ 105ce333a4be2854b7f90667d3f34e52
+ trunk/skful/ob2
+
+
+ O
+ 416c17bbcc6414a3269af56695460520
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+
+ 2s 2p
+ 0.50 1.21 2.90 7.0
+ 3
+ 4.0
+ 4.3
+ 2.0 2.9
+
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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 @@
+0.020000 519
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+Spline
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+ 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
+
+
+ O-O.skf
+ Van Quan Vuong (v2quan89@gmail.com)
+ 2018
+ O
+ 34900744b8291eaf63ebbecdcbd2119b
+ $Id: O-O.skf 5831 2018-04-25 12:18:26Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/ob2-1-1/split/O-O.skf $
+
+
+ C
+ O
+ fb4fb8c89c7f1ce17df07607c48f7126
+ trunk/skful/ob2
+
+
+ H
+ O
+ 7bdc56e9c3a15dcfc545ef125bbe122c
+ trunk/skful/ob2
+
+
+ N
+ O
+ 3202635fc067a1c45bc326399553a471
+ trunk/skful/ob2
+
+
+ O
+ C
+ 3313b2ea5e340c0a55473176c7c9a55d
+ trunk/skful/ob2
+
+
+ O
+ H
+ 7bdc56e9c3a15dcfc545ef125bbe122c
+ trunk/skful/ob2
+
+
+ O
+ N
+ f8178fb27880243d6a59dc1b845d3929
+ trunk/skful/ob2
+
+
+
+
+ twocnt
+ pxchybrid (omega = 0.3)
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 3
+ 4.0
+ 3.8
+ 2.8 2.8
+
+ atom
+
+
+ spline
+ yes
+ various seePublication
+ various small molecules seePublication
+
+
+
+ see Publication
+
+ Blank
+
+ 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
+
+
+
+ only in combination with LCDFTB2 .
+ range separation parameter omega = 0.3
+
+
+
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