diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
new file mode 100644
index 0000000..1d068bd
--- /dev/null
+++ b/.github/workflows/release.yml
@@ -0,0 +1,55 @@
+name: release
+
+on:
+  push:
+    tags:
+      - v[0-9]*.[0-9]*.[0-9]*
+
+env:
+  SKF_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]*.[0-9]*')
+        SKF_VERSION=$(echo $GIT_TAG | sed -E 's/^v([0-9]+)\.([0-9])+\.([0-9]+)$/\1-\2/')
+        SKF_PATCH=$(echo $GIT_TAG | sed -E 's/^v([0-9]+)\.([0-9])+\.([0-9]+)$/\3/')
+        echo "SKF_VERSION=${SKF_VERSION}" >> ${GITHUB_ENV}
+        echo "SKF_PATCH=${SKF_PATCH}" >> ${GITHUB_ENV}
+        ARCHIVE_NAME="${SKF_NAME}-${SKF_VERSION}"
+        echo "ARCHIVE_NAME=${ARCHIVE_NAME}" >> ${GITHUB_ENV}
+        if [[ ${SKF_PATCH} -eq 0 ]]; then
+          echo "RELEASE_NAME=${ARCHIVE_NAME}" >> ${GITHUB_ENV}
+        else
+          echo "RELEASE_NAME=${ARCHIVE_NAME} (p${SKF_PATCH})" >> ${GITHUB_ENV}
+        fi
+
+    - name: Create archive
+      run: |
+        mkdir -p _build/${ARCHIVE_NAME}
+        cp $(find . -maxdepth 1 -not -type 'd') _build/${ARCHIVE_NAME}
+        cp -a skfiles/* _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.RELEASE_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..8a843ea
--- /dev/null
+++ b/CHANGELOG.md
@@ -0,0 +1,5 @@
+# Changelog
+
+## auorg-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..006ba41
--- /dev/null
+++ b/README
@@ -0,0 +1,93 @@
+==========================================
+Gold parametrization for organic molecules
+==========================================
+
+(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
+[original mio set]
+
+(c) 2017, Thomas Frauenheim, Universität Bremen
+[extension with Au, recalculating all tables for consistency]
+
+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.
+
+
+General information
+===================
+
+This set was designed to describe the optical excitations of thiolates on gold
+nanoclusters. It is an extension of the mio-1-1 set with Au.
+
+Note: This set assumes that you use shell resolved SCC in DFTB. In case you use
+the DFTB+ code, you can achieve it by setting `OrbitalResolvedSCC = Yes`.
+
+
+Maximal angular momenta
+-----------------------
+C: p
+H: s
+N: p
+O: p
+S: d
+Au: d
+
+
+Spin constants
+--------------
+
+Note, the calculation of the spin constants follows here for all elements the
+convention as used for the Hubbard U values: For non-occupied atomic orbitals
+(orbitals above HOMO) the corresponding value of the HOMO is used.
+
+H:
+     -0.07174
+C:
+     -0.03062     -0.02505
+     -0.02505     -0.02265
+N:
+     -0.03318     -0.02755
+     -0.02755     -0.02545
+O:
+     -0.03524     -0.02956
+     -0.02956     -0.02785
+
+S:
+     -0.02137     -0.01699     -0.01699
+     -0.01699     -0.01549     -0.01549
+     -0.01699     -0.01549     -0.01549
+
+Au:
+     -0.01304     -0.01304   -0.00525
+     -0.01304     -0.01304   -0.00525
+     -0.00525     -0.00525   -0.01082
+
+
+
+Relevant publications
+=====================
+
+[PRB98] M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk,
+Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998).
+
+[JMS01] T.A. Niehaus, M. Elstner, Th. Frauenheim, and S. Suhai,
+J. Mol. Struct. (Theochem) 541, 185 (2001).
+
+[JCC15] A. Fihey, C. Hettich, J. Touzeau, F. Maurel, A. Perrier, C. Köhler,
+B. Aradi, and T. Frauenheim, J. Comp. Chem. 36, 2075 (2015).
+
+
+Required references
+===================
+
+C,H,N,O - C,H,N,O: [PRB98]
+C,H,N,O,S - S:	   [JMS01]
+Au - C,H,N,O,S,Au: [JCC15]
diff --git a/RELEASE.md b/RELEASE.md
new file mode 100644
index 0000000..54ab43c
--- /dev/null
+++ b/RELEASE.md
@@ -0,0 +1,12 @@
+# Parameter set auorg-1-1
+
+Density Functional Tight Binding (DFTB) parameter set for gold-thiolate compounds.
+
+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..a8b4d56
--- /dev/null
+++ b/extras/spinw.txt
@@ -0,0 +1,28 @@
+Spin constants
+--------------
+
+Note, the calculation of the spin constants follows here for all elements the
+convention as used for the Hubbard U values: For non-occupied atomic orbitals
+(orbitals above HOMO) the corresponding value of the HOMO is used.
+
+H:
+     -0.07174
+C:
+     -0.03062     -0.02505
+     -0.02505     -0.02265
+N:
+     -0.03318     -0.02755
+     -0.02755     -0.02545
+O:
+     -0.03524     -0.02956
+     -0.02956     -0.02785
+
+S:
+     -0.02137     -0.01699     -0.01699
+     -0.01699     -0.01549     -0.01549
+     -0.01699     -0.01549     -0.01549
+
+Au:
+     -0.01304     -0.01304   -0.00525
+     -0.01304     -0.01304   -0.00525
+     -0.00525     -0.00525   -0.01082
diff --git a/extras/wfc.hsd b/extras/wfc.hsd
new file mode 100644
index 0000000..d80cac4
--- /dev/null
+++ b/extras/wfc.hsd
@@ -0,0 +1,231 @@
+C {
+  AtomicNumber = 6
+  Orbital {
+    AngularMomentum = 0
+    Occupation = 2.000000
+    Cutoff = 5.0
+    Exponents {
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diff --git a/skfiles/Au-Au.skf b/skfiles/Au-Au.skf
new file mode 100644
index 0000000..8621a88
--- /dev/null
+++ b/skfiles/Au-Au.skf
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+7.19486306644 7.24486306644 -0.000222141403944 0.00120844133494 -0.0021973106215 15.0028917489 -458.435896775 3702.64159992
+<Documentation>
+  <General>
+    <Identifier>Au-Au.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
+    <Element1>Au</Element1>
+    <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+    <Svn_Id>$Id: Au-Au.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/Au-Au.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="Au-C.skf">
+    	   <Element1>Au</Element1>
+    	   <Element2>C</Element2>
+  	   <Md5sum>0b8879a79676ba9e3eeea3955566b420</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+       <Partner Identifier="Au-H.skf">
+    	   <Element1>Au</Element1>
+    	   <Element2>H</Element2>
+    	   <Md5sum>b381b7d1825a4c7a759a4d03a125aa50</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+       <Partner Identifier="Au-N.skf">
+    	   <Element1>Au</Element1>
+    	   <Element2>N</Element2>
+           <Md5sum>5f46858f7b6233ced7ece59378311839</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+       <Partner Identifier="Au-O.skf">
+    	   <Element1>Au</Element1>
+    	   <Element2>O</Element2>
+           <Md5sum>aed9474174ac6feb282c3caac2bb7889</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+       <Partner Identifier="Au-S.skf">
+    	   <Element1>Au</Element1>
+    	   <Element2>S</Element2>
+           <Md5sum>5300fc10901a48a54896793aabb0084c</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+       <Partner Identifier="C-Au.skf">
+    	   <Element1>C</Element1>
+    	   <Element2>Au</Element2>
+           <Md5sum>b18dd7db9acfd2220ff5709ffc0026cb</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-Au.skf">
+    	   <Element1>H</Element1>
+    	   <Element2>Au</Element2>
+           <Md5sum>6bd06eeaafced56c306b924ca871b669</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+       <Partner Identifier="N-Au.skf">
+    	   <Element1>N</Element1>
+    	   <Element2>Au</Element2>
+           <Md5sum>6db05f0b6edfffcbc4a7fae15762088b</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+       <Partner Identifier="O-Au.skf">
+    	   <Element1>O</Element1>
+    	   <Element2>Au</Element2>
+           <Md5sum>84923737880bbf09673934a6d9b8d5a1</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+       <Partner Identifier="S-Au.skf">
+    	   <Element1>S</Element1>
+    	   <Element2>Au</Element2>
+           <Md5sum>4f075956ef5500bd2087ccb2f9a7a9d6</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+    <Hubbard>ang</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/Au-C.skf b/skfiles/Au-C.skf
new file mode 100644
index 0000000..5d0d578
--- /dev/null
+++ b/skfiles/Au-C.skf
@@ -0,0 +1,952 @@
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+<Documentation>
+  <General>
+    <Identifier>Au-C.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
+    <Element1>Au</Element1>
+    <Element2>C</Element2>
+    <Md5sum>0b8879a79676ba9e3eeea3955566b420</Md5sum>
+    <Svn_Id>$Id: Au-C.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/Au-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+    	   <Element1>C</Element1>
+           <Md5sum>d99161caa7e57cbc5980fec10e6ba42a</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="Au-Au.skf">
+    	   <Element1>Au</Element1>
+           <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/Au-H.skf b/skfiles/Au-H.skf
new file mode 100644
index 0000000..17ec60f
--- /dev/null
+++ b/skfiles/Au-H.skf
@@ -0,0 +1,941 @@
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+<Documentation>
+  <General>
+    <Identifier>Au-H.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
+    <Element1>Au</Element1>
+    <Element2>H</Element2>
+    <Md5sum>b381b7d1825a4c7a759a4d03a125aa50</Md5sum>
+    <Svn_Id>$Id: Au-H.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/Au-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+    	   <Element1>H</Element1>
+           <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="Au-Au.skf">
+    	   <Element1>Au</Element1>
+           <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.50</Density>
+      <Wavefunction>3.0 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/Au-N.skf b/skfiles/Au-N.skf
new file mode 100644
index 0000000..80324c6
--- /dev/null
+++ b/skfiles/Au-N.skf
@@ -0,0 +1,906 @@
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+<Documentation>
+  <General>
+    <Identifier>Au-N.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
+    <Element1>Au</Element1>
+    <Element2>N</Element2>
+    <Md5sum>5f46858f7b6233ced7ece59378311839</Md5sum>
+    <Svn_Id>$Id: Au-N.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/Au-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+    	   <Element1>N</Element1>
+           <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="Au-Au.skf">
+    	   <Element1>Au</Element1>
+           <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/Au-O.skf b/skfiles/Au-O.skf
new file mode 100644
index 0000000..a7ef23d
--- /dev/null
+++ b/skfiles/Au-O.skf
@@ -0,0 +1,906 @@
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+<Documentation>
+  <General>
+    <Identifier>Au-O.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
+    <Element1>Au</Element1>
+    <Element2>O</Element2>
+    <Md5sum>aed9474174ac6feb282c3caac2bb7889</Md5sum>
+    <Svn_Id>$Id: Au-O.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/Au-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="O-O.skf">
+    	   <Element1>O</Element1>
+           <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="Au-Au.skf">
+    	   <Element1>Au</Element1>
+           <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>2.3 2.3 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/Au-S.skf b/skfiles/Au-S.skf
new file mode 100644
index 0000000..4b221b8
--- /dev/null
+++ b/skfiles/Au-S.skf
@@ -0,0 +1,975 @@
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+7.74486306644 7.79486306644 0.000145734873148 -0.000614994846071 0.000972770584383 -0.000666465010272
+7.79486306644 7.84486306644 0.000117333749179 -0.00052271627521 0.000872800832842 -8.18454892382 249.194517417 -2008.88657881
+<Documentation>
+  <General>
+    <Identifier>Au-S.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
+    <Element1>Au</Element1>
+    <Element2>S</Element2>
+    <Md5sum>5300fc10901a48a54896793aabb0084c</Md5sum>
+    <Svn_Id>$Id: Au-S.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/Au-S.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="S-S.skf">
+    	   <Element1>S</Element1>
+           <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="Au-Au.skf">
+    	   <Element1>Au</Element1>
+           <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/C-Au.skf b/skfiles/C-Au.skf
new file mode 100644
index 0000000..7abe114
--- /dev/null
+++ b/skfiles/C-Au.skf
@@ -0,0 +1,952 @@
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+6.64486306644 6.69486306644 0.000185721978564 -0.00081275078063 0.00133311038379 -12.9871430346 395.316431054 -3186.4064968
+<Documentation>
+  <General>
+    <Identifier>C-Au.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
+    <Element1>C</Element1>
+    <Element2>Au</Element2>
+    <Md5sum>b18dd7db9acfd2220ff5709ffc0026cb</Md5sum>
+    <Svn_Id>$Id: C-Au.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/C-Au.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+    	   <Element1>C</Element1>
+           <Md5sum>d99161caa7e57cbc5980fec10e6ba42a</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="Au-Au.skf">
+    	   <Element1>Au</Element1>
+           <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/C-C.skf b/skfiles/C-C.skf
new file mode 100644
index 0000000..7bc1a32
--- /dev/null
+++ b/skfiles/C-C.skf
@@ -0,0 +1,656 @@
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+    	   <Element1>H</Element1>
+    	   <Element2>C</Element2>
+           <Md5sum>5e2e109a0b7eb08a36f6d774599a524b</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7 </Wavefunction>
+    </Basis>
+    <Hubbard>td</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>C2H2 from 1.7-2.38au, C2H4 from 2.38-2.7au,C2H6 from 2.7-5.7au </Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy> Parameter set tested in combination for all O, N, C, H interactions.
+             Reaction energies show errors of about 5 kcal, although parameters
+             have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+             lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+              of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+                    M. Elstner et al., Phys. Rev. B  58 (1998) 7260. 
+      </Other>
+    </Publications>
+    <Notes>  
+        Erep shifted in order to reproduce small errors in reaction energies.
+        Cutoff chosen in order to be smaller than second neighbor distance in typical
+        organic molecules (see Dissertation).           
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/C-H.skf b/skfiles/C-H.skf
new file mode 100644
index 0000000..43f8a0a
--- /dev/null
+++ b/skfiles/C-H.skf
@@ -0,0 +1,612 @@
+0.020000 500
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+1.48 1.52    0.183824 -0.6605852604656771 0.9079560211882186 -0.6456127386565936
+1.52 1.56    0.158812 -0.5910477199161712 0.8304824925494273 -0.6072373661285504
+1.56 1.6    0.13646 -0.527523859869634 0.7576140086140012 -0.5504377968284878
+1.6 1.64    0.116536 -0.4695568406052906 0.6915614729945826 -0.5347614465590119
+1.64 1.68    0.09882600000000001 -0.4167987777092075 0.6273900994075015 -0.4823914169327255
+1.68 1.72    0.08312700000000001 -0.3689230485578844 0.5695031293755743 -0.4575478857114137
+1.72 1.76    0.06925200000000001 -0.3255590280592532 0.5145973830902046 -0.4217920402218352
+1.76 1.8    0.057026 -0.2864158392051016 0.4639823382635844 -0.3865339534009611
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+1.96 2    0.015385 -0.1432335556367293 0.2660480885524942 -0.2552299408564956
+2 2.04    0.010065 -0.1231748122686409 0.2354204956497147 -0.2293797233421972
+2.04 2.08    0.005500000000000001 -0.1054421952887063 0.207894928848651 -0.2022511657748048
+2.08 2.12    0.001602000000000001 -0.08978140657653326 0.1836247889556744 -0.1803656135585422
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+2.24 2.28    -0.008766999999999999 -0.04380191066302035 0.1090719072605146 -0.1162285171253928
+2.28 2.32    -0.010352 -0.03563405496438115 0.09512448520546758 -0.09120277739843705
+2.32 2.36    -0.011631 -0.02846186947945623 0.08418015191765513 -0.0970853732812284
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+2.4 2.44    -0.013416 -0.01663926204936881 0.06632521958671483 -0.14921670881236
+2.44 2.48    -0.013985 -0.01204948468473095 0.04841921452923162 0.2891975647260674
+2.48 2.84    -0.014371 -0.006787799211707284 0.08312292229635974 -0.08483631287280521
+2.84 3.5    -0.01 0.02007634639672507 -0.008500295606269857 0.1099349367199619 -0.2904128801769102 0.1912556086105955
+<Documentation>
+  <General>
+    <Identifier>C-H.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>C</Element1>
+    <Element2>H</Element2>
+    <Md5sum>5e2e109a0b7eb08a36f6d774599a524b</Md5sum>
+    <Svn_Id>$Id: C-H.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/C-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+    	   <Element1>C</Element1>
+           <Md5sum>d99161caa7e57cbc5980fec10e6ba42a</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-H.skf">
+    	   <Element1>H</Element1>
+           <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.5</Density>
+      <Wavefunction>3.0</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>CH4</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures/>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/C-N.skf b/skfiles/C-N.skf
new file mode 100644
index 0000000..600194f
--- /dev/null
+++ b/skfiles/C-N.skf
@@ -0,0 +1,625 @@
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+<Documentation>
+  <General>
+    <Identifier>C-N.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>C</Element1>
+    <Element2>N</Element2>
+    <Md5sum>e0424951137d354f2c7f8d01e63270fc</Md5sum>
+    <Svn_Id>$Id: C-N.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/C-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+    	   <Element1>C</Element1>
+           <Md5sum>d99161caa7e57cbc5980fec10e6ba42a</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="N-N.skf">
+    	   <Element1>N</Element1>
+           <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction> 
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>CH3NH2, CH2NH, CHN</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/C-O.skf b/skfiles/C-O.skf
new file mode 100644
index 0000000..a39154f
--- /dev/null
+++ b/skfiles/C-O.skf
@@ -0,0 +1,625 @@
+0.020000 500
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+Spline
+47 4.2
+2.14182700157814 3.910645070270616 -0.6376116569276089
+1.2 1.24    3.183161 -8.183434043499004 8.763749999999973 1.521277186882188
+1.24 1.28    2.869943 -7.47503191300197 8.946303262425836 -7.606385934410913
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+1.32 1.36    2.325487 -6.175814869025711 7.46704893638759 -5.08880526861812
+1.36 1.4    2.090076 -5.602877219404069 6.856392304153415 -4.58029547630343
+1.4 1.44    1.876638 -5.076351253358055 6.306756846997006 -4.340012826138055
+1.44 1.48    1.683397 -4.592642767163757 5.785955307860439 -4.044028219159564
+1.48 1.52    1.50869 -4.149177677986888 5.300671921561291 -3.765124297228162
+1.52 1.56    1.350963 -3.743196520888679 4.848857005893911 -3.520474591918862
+1.56 1.6    1.208768 -3.372186238458377 4.426400054863647 -3.262352335105164
+1.6 1.64    1.080754 -3.03373352527779 4.034917774651027 -3.039491067664723
+1.64 1.68    0.965666 -2.725529660430499 3.670178846531262 -2.798433394219362
+1.68 1.72    0.8623379999999999 -2.445347833000251 3.334366839224938 -2.610525355463793
+1.72 1.76    0.769692 -2.191129007568482 3.021103796569283 -2.384465183930371
+1.76 1.8    0.686728 -1.960886136725805 2.734967974497638 -2.226613908811724
+1.8 1.84    0.612526 -1.75277644552829 2.467774305440231 -2.021579180823861
+1.84 1.88    0.546234 -1.565058081161026 2.225184803741367 -1.858944367897328
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+1.92 1.96    0.434328 -1.244026999528494 1.796369277884574 -1.548607241804597
+1.96 2    0.387342 -1.10775077205839 1.610536408868022 -1.419177685206799
+2 2.04    0.345518 -0.9857199122379406 1.440235086643206 -1.290307017366605
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+2.56 2.6    0.07438500000000001 -0.1934720068731494 0.2747250975656594 -0.2449981434230699
+2.6 2.64    0.06707 -0.1726699901563273 0.245325320354891 -0.2143891611678028
+2.64 2.68    0.06054199999999999 -0.1540730325015415 0.2195986210147546 -0.1786952119052645
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+2.72 2.76    0.049531 -0.1223004481484317 0.1784055966407447 -0.147359823249545
+2.76 2.8    0.044915 -0.10873532756877 0.1607224178507995 -0.1209807157886513
+2.8 2.84    0.040815 -0.09645824157649159 0.1462047319561613 -0.118717313596681
+2.84 2.88    0.037183 -0.08533170612526275 0.1319586543245596 -0.09165002982477297
+2.88 2.92    0.033975 -0.07521493392245687 0.1209606507455868 -0.1240575671040724
+2.92 2.96    0.031152 -0.06613355818490947 0.1060737426930981 -0.005869701758987617
+2.96 3    0.028676 -0.05767583333790475 0.1053693784820196 -0.3993386258599809
+3 3.48    0.026512 -0.05116310846347108 0.05744874337882189 -0.0378860895183598
+3.48 4.2    0.011 -0.02219917989489236 0.002892774472383781 -0.04982849395982349 0.1549147493566653 -0.1010347179135954
+<Documentation>
+  <General>
+    <Identifier>C-O.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>C</Element1>
+    <Element2>O</Element2>
+    <Md5sum>d36ad1b099e1aca1e55e4054a69cc72c</Md5sum>
+    <Svn_Id>$Id: C-O.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/C-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+    	   <Element1>C</Element1>
+           <Md5sum>d99161caa7e57cbc5980fec10e6ba42a</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="O-O.skf">
+    	   <Element1>O</Element1>
+           <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>2.3 2.3 </Wavefunction> 
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>CH3OH, CH2O</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/C-S.skf b/skfiles/C-S.skf
new file mode 100644
index 0000000..52f57db
--- /dev/null
+++ b/skfiles/C-S.skf
@@ -0,0 +1,615 @@
+0.020000 500
+   0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   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
+31 4.66866
+1.558606732347297 3.709742217533178 -0.8319996368153171
+1.6 1.7    2.54157007624398 -5.258068466817158 4.097630455762125 0.5416979206736694
+1.7 1.8    2.05728123204056 -4.422291438044525 4.260139831964226 -2.708489603369309
+1.8 1.9    1.65494499695238 -3.651518159752758 3.447592950953433 -1.542410640659015
+1.9 2    1.32272669984598 -3.008271888781842 2.984869758755729 -1.584039861132734
+2 2.1    1.05016416869422 -2.458819132864678 2.509657800415908 -1.325350806273078
+2.1 2.2    0.828053482605638 -1.996648096969689 2.112052558533984 -1.169330960297689
+2.2 2.3    0.6483398675337112 -1.609317514071822 1.761253270444677 -1.006913164776873
+2.3 2.4    0.5040137356661993 -1.287274254926194 1.459179321011616 -0.8662348892489794
+2.4 2.5    0.389011868494447 -1.02142543740134 1.199308854236922 -0.7386697339875734
+2.5 2.6    0.2981237435626946 -0.8037237585735825 0.9777079340406499 -0.6254421483510081
+2.6 2.7    0.2269030048973918 -0.6269454362159826 0.7900752895353473 -0.5251370546368505
+2.7 2.8    0.1715840771165101 -0.4846844899480185 0.6325341731442921 -0.4370466342974049
+2.8 2.9    0.1290039232188539 -0.3712890543480826 0.5014201828550711 -0.3602735592237616
+2.9 3    0.09652894605337256 -0.2818132245537812 0.3933381150879425 -0.293971280400899
+3 3.1    0.07198703346847295 -0.2119647399482196 0.3051467309676727 -0.2372796419969311
+3.1 3.2    0.05360474714133077 -0.158053783014593 0.2339628383685933 -0.1893421363541753
+3.2 3.3    0.03994965508720322 -0.1169414794314995 0.1771601974623407 -0.1493012699360088
+3.3 3.4    0.02987780784874069 -0.08598847803711177 0.1323698164815382 -0.1162998445463523
+3.4 3.5    0.02248635836529854 -0.06300351007719468 0.09747986311763245 -0.08948046650583021
+3.5 3.6    0.01707132552224956 -0.04619195144884308 0.07063572316588336 -0.06798622872854239
+3.6 3.7    0.01309050138029554 -0.03410439367752267 0.05023985454732063 -0.05095847323692679
+3.7 3.8    0.01013150208477955 -0.02558517696516635 0.03495231257624257 -0.03754505902748531
+3.8 3.9    0.007884962454997863 -0.01972106622074241 0.02368879486799702 -0.02686952809168528
+3.9 4    0.006122874253511905 -0.01578939308989356 0.01562793644049143 -0.01814617346714487
+4 4.1    0.004682068135460318 -0.01320819100580962 0.01018408440034796 -0.01025060101192634
+4.1 4.2    0.003452839277870913 -0.01147889215609782 0.007108904096770074 -0.00332241425612218
+4.2 4.3    0.002372716688972704 -0.01015678376442747 0.006112179819933414 0.007216086778595321
+4.3 4.4    0.00142537619750789 -0.00871786519708293 0.008277005853512003 0.008337385709150231
+4.4 4.5    0.0006446971220438636 -0.006812342455106011 0.01077822156625709 0.05271752808937181
+4.5 4.6    0.0001239626202852062 -0.003075172299173458 0.02659347999306858 -0.08238019029854626
+4.6 4.66866    0 -0.0002278820095161321 0.001879422903504782 0.2079185105159541 -4.436317720787516 24.95562599664778
+<Documentation>
+  <General>
+    <Identifier>C-S.skf</Identifier>
+    <Author>Thomas Niehaus (niehaus@phys.uni-paderborn.de)</Author>
+    <Creation>April 1998</Creation>
+    <Element1>C</Element1>
+    <Element2>S</Element2>
+    <Md5sum>7509e94aebc7bac312da7496a0889d6d</Md5sum>
+    <Svn_Id>$Id: C-S.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/C-S.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+    	   <Element1>C</Element1>
+           <Md5sum>d99161caa7e57cbc5980fec10e6ba42a</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="S-S.skf">
+    	   <Element1>S</Element1>
+           <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7</Wavefunction>
+    </Basis> 
+    <Basis atom="2">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis> 
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>S(CH_3)_2,S_2C</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>For a test set of 28 molecules containing the elements S,O,N,C,H the RMS 
+              error in bondlengths was 0.033 ang. and 3.1 deg. in bond angles. Frequencies 
+              for 8 molecules showed a RMS error of 5.4 % wrt experiment. All files in this
+              sulfur set show a consistent overbinding of roughly 10
+              kcal/mole.
+    </Accuracy>
+    <Publications>
+      <Fit>Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+           J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+      </Fit>
+      <Other id="1">Daminelli G., Widany J., Di Carlo A., Lugli P.;
+                     J. Chem. Phys.; 115; pp. 4919 (2001) 
+      </Other>
+      <Other id="2">Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+                     J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+      </Other>
+      <Other id="3">Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+                     J. Phys. Chem. B; 107; pp. 2897 (2003)
+      </Other>
+    </Publications>
+    <Notes>Sulfur set was fitted to perform calculations on bio-molecules.
+           The d-Orbitals were included because S-C bonds came out far
+	   too long and the SO_2 bond angle was completely wrong.The 
+	   actual compression radius of the d-Orbitals had a minor influence
+	   on the results. 
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/H-Au.skf b/skfiles/H-Au.skf
new file mode 100644
index 0000000..5aee6c8
--- /dev/null
+++ b/skfiles/H-Au.skf
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+<Documentation>
+  <General>
+    <Identifier>H-Au.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
+    <Element1>H</Element1>
+    <Element2>Au</Element2>
+    <Md5sum>6bd06eeaafced56c306b924ca871b669</Md5sum>
+    <Svn_Id>$Id: H-Au.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/H-Au.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="H-H.skf">
+    	   <Element1>H</Element1>
+           <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="Au-Au.skf">
+    	   <Element1>Au</Element1>
+           <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.50</Density>
+      <Wavefunction>3.0 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/H-C.skf b/skfiles/H-C.skf
new file mode 100644
index 0000000..1bc3a66
--- /dev/null
+++ b/skfiles/H-C.skf
@@ -0,0 +1,612 @@
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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  -8.947729361583E-08   2.371868492521E-05   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   3.741871208390E-05  -6.830896070759E-05
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+Spline
+34 3.5
+2.198518512629381 2.147421636649093 -0.1560071349326178
+1.2 1.24    0.456129 -1.345792624898757 1.479375000000003 0.2453905617232704
+1.24 1.28    0.40468 -1.226264750202485 1.508821867406795 -1.226952808616302
+1.28 1.32    0.357965 -1.1114483742913 1.361587530372839 -0.7750793272574601
+1.32 1.36    0.315636 -1.006241752632308 1.268578011101944 -0.8446048823560177
+1.36 1.4    0.277362 -0.9088096151794613 1.167225425219221 -0.7527511433197074
+1.4 1.44    0.242829 -0.8190447866498586 1.076895288020857 -0.7381405443593912
+1.44 1.48    0.211743 -0.7364362382211151 0.9883184226977298 -0.6696866792459264
+1.48 1.52    0.183824 -0.6605852604656771 0.9079560211882186 -0.6456127386565936
+1.52 1.56    0.158812 -0.5910477199161712 0.8304824925494273 -0.6072373661285504
+1.56 1.6    0.13646 -0.527523859869634 0.7576140086140012 -0.5504377968284878
+1.6 1.64    0.116536 -0.4695568406052906 0.6915614729945826 -0.5347614465590119
+1.64 1.68    0.09882600000000001 -0.4167987777092075 0.6273900994075015 -0.4823914169327255
+1.68 1.72    0.08312700000000001 -0.3689230485578844 0.5695031293755743 -0.4575478857114137
+1.72 1.76    0.06925200000000001 -0.3255590280592532 0.5145973830902046 -0.4217920402218352
+1.76 1.8    0.057026 -0.2864158392051016 0.4639823382635844 -0.3865339534009611
+1.8 1.84    0.046287 -0.2511526151203394 0.417598263855469 -0.3601971461744589
+1.84 1.88    0.036886 -0.2194737003135393 0.3743746063145339 -0.3289274619018495
+1.88 1.92    0.028685 -0.1911025836255056 0.3349033108863121 -0.3084680062167705
+1.92 1.96    0.021557 -0.1657909651844411 0.2978871501402997 -0.2653255132317116
+1.96 2    0.015385 -0.1432335556367293 0.2660480885524942 -0.2552299408564956
+2 2.04    0.010065 -0.1231748122686409 0.2354204956497147 -0.2293797233421972
+2.04 2.08    0.005500000000000001 -0.1054421952887063 0.207894928848651 -0.2022511657748048
+2.08 2.12    0.001602000000000001 -0.08978140657653326 0.1836247889556744 -0.1803656135585422
+2.12 2.16    -0.001706999999999999 -0.07595717840516029 0.1619809153286494 -0.1700363799910177
+2.16 2.2    -0.004496999999999999 -0.06381487980282521 0.1415765497297272 -0.139488866477396
+2.2 2.24    -0.006832 -0.05315830238353853 0.1248378857524397 -0.1313831540993758
+2.24 2.28    -0.008766999999999999 -0.04380191066302035 0.1090719072605146 -0.1162285171253928
+2.28 2.32    -0.010352 -0.03563405496438115 0.09512448520546758 -0.09120277739843705
+2.32 2.36    -0.011631 -0.02846186947945623 0.08418015191765513 -0.0970853732812284
+2.36 2.4    -0.012641 -0.02219346711779371 0.07252990712390771 -0.05170572947660723
+2.4 2.44    -0.013416 -0.01663926204936881 0.06632521958671483 -0.14921670881236
+2.44 2.48    -0.013985 -0.01204948468473095 0.04841921452923162 0.2891975647260674
+2.48 2.84    -0.014371 -0.006787799211707284 0.08312292229635974 -0.08483631287280521
+2.84 3.5    -0.01 0.02007634639672507 -0.008500295606269857 0.1099349367199619 -0.2904128801769102 0.1912556086105955
+<Documentation>
+  <General>
+    <Identifier>C-H.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>H</Element1>
+    <Element2>C</Element2>
+    <Md5sum>5e2e109a0b7eb08a36f6d774599a524b</Md5sum>
+    <Svn_Id>$Id: H-C.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/H-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="C-C.skf">
+    	   <Element1>C</Element1>
+           <Md5sum>d99161caa7e57cbc5980fec10e6ba42a</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-H.skf">
+    	   <Element1>H</Element1>
+           <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.5</Density>
+      <Wavefunction>3.0</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>CH4</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures/>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/H-H.skf b/skfiles/H-H.skf
new file mode 100644
index 0000000..ee1eb99
--- /dev/null
+++ b/skfiles/H-H.skf
@@ -0,0 +1,627 @@
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+   1.008000000000E+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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+Spline
+16 2.08
+3.729040602121917 1.528691797102741 -0.02094423834462684
+1.2 1.24    0.031597 -0.1959284110728784 0.3653124999999984 0.1036944205491228
+1.24 1.28    0.024351 -0.1662056778542427 0.3777558304658931 -0.5184721027456175
+1.28 1.32    0.018274 -0.1384738775101502 0.315539178136419 -0.2798060095665399
+1.32 1.36    0.013222 -0.114573812105156 0.2819624569884341 -0.2841788589882761
+1.36 1.4    0.009072 -0.09338087406922499 0.247860993909841 -0.2553535544806217
+1.4 1.44    0.005717 -0.07477769161794479 0.2172185673721665 -0.2256569230886414
+1.44 1.48    0.003059 -0.05848335945899692 0.1901397366015295 -0.2013937531651388
+1.48 1.52    0.001011 -0.04423887054606722 0.1659724862217128 -0.1875180642507936
+1.52 1.56    -0.000505 -0.03186115835673399 0.1434703185116176 -0.1891589898316849
+1.56 1.6    -0.001562 -0.02129149602699666 0.1207712397318154 -0.1495959764224673
+1.6 1.64    -0.00223 -0.01234785753527927 0.1028197225611193 -0.181207104478451
+1.64 1.68    -0.002571 -0.004992073831886318 0.08107487002370527 -0.1412006056636846
+1.68 1.72    -0.00265 0.0008161528628244223 0.0641307973440631 -0.1446154728668473
+1.72 1.76    -0.002524 0.005252462380588607 0.04677694060004142 -0.1865875028689151
+1.76 1.8    -0.002251 0.00809899761482113 0.02438644025577158 0.06284048434249809
+1.8 2.08    -0.001884 0.01035154716012685 0.03192729837687136 -0.2760522871379942 0.3964438998275914 0.06135847458156315
+<Documentation>
+  <General>
+    <Identifier>H-H.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>H</Element1>
+    <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+    <Svn_Id>$Id: H-H.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/H-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="S-H.skf">
+    	   <Element1>S</Element1>
+    	   <Element2>H</Element2>
+           <Md5sum>50ad30730cb40b75770d48b229f94098</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-S.skf">
+    	   <Element1>H</Element1>
+    	   <Element2>S</Element2>
+           <Md5sum>50ad30730cb40b75770d48b229f94098</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="O-H.skf">
+    	   <Element1>O</Element1>
+    	   <Element2>H</Element2>
+           <Md5sum>38707214cbb1ec7e75890bcba6a969bf</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-O.skf">
+    	   <Element1>H</Element1>
+    	   <Element2>O</Element2>
+           <Md5sum>38707214cbb1ec7e75890bcba6a969bf</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="N-H.skf">
+    	   <Element1>N</Element1>
+    	   <Element2>H</Element2>
+           <Md5sum>80cf79bc146a95b23476f1e6721968e8</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-N.skf">
+    	   <Element1>H</Element1>
+    	   <Element2>N</Element2>
+           <Md5sum>80cf79bc146a95b23476f1e6721968e8</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="C-H.skf">
+    	   <Element1>C</Element1>
+    	   <Element2>H</Element2>
+           <Md5sum>5e2e109a0b7eb08a36f6d774599a524b</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-C.skf">
+    	   <Element1>H</Element1>
+    	   <Element2>C</Element2>
+           <Md5sum>5e2e109a0b7eb08a36f6d774599a524b</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s </Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.50</Density>
+      <Wavefunction>3.0 </Wavefunction>
+    </Basis>
+    <Hubbard>td</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>H2 from 1.04-1.84au </Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy> Parameter set tested in combination for all O  N  C  H interactions.
+             Reaction energies show errors of about 5 kcal  although parameters
+             have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+             lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+              of 5-7 %   although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+                    M. Elstner et al.  Phys. Rev. B  58 (1998) 7260. 
+      </Other>
+    </Publications>
+    <Notes> 
+        Erep shifted in order to reproduce small errors in reaction energies.
+        Cutoff chosen in order to be smaller than second neighbor distance in typical
+        organic molecules (see Dissertation).	   
+
+       A better value for comprossion might be 2.4 for Wf and 3.6 for density. 
+       This will be refitted soon. The reason for the actual choice can be read in my (Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/H-N.skf b/skfiles/H-N.skf
new file mode 100644
index 0000000..79b4c34
--- /dev/null
+++ b/skfiles/H-N.skf
@@ -0,0 +1,641 @@
+0.020000 500
+   0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+Spline
+63 3.96
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+3.48 3.52    0.003828 -0.01646269995032393 0.01437547420667793 0.007925613785524125
+3.52 3.56    0.003193 -0.01527461906761918 0.01532654786094082 0.02284822073847759
+3.56 3.6    0.002608 -0.01393882377919923 0.01806833434955813 -0.02119349673943233
+3.6 3.64    0.002078 -0.01259508581558385 0.01552511474082625 0.140050766219256
+3.64 3.68    0.001608 -0.01068083295846532 0.03233120668713699 -0.4921345681375958
+3.68 3.96    0.001201 -0.01045658235055482 -0.02672494148937456 0.5394845384125819 -1.902438226185655 2.134041867804926
+<Documentation>
+  <General>
+    <Identifier>N-H.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>H</Element1>
+    <Element2>N</Element2>
+    <Md5sum>80cf79bc146a95b23476f1e6721968e8</Md5sum>
+    <Svn_Id>$Id: H-N.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/H-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+    	   <Element1>N</Element1>
+           <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-H.skf">
+    	   <Element1>H</Element1>
+           <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.5</Density>
+      <Wavefunction>3.0</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>NH3</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures/>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/H-O.skf b/skfiles/H-O.skf
new file mode 100644
index 0000000..94e83f0
--- /dev/null
+++ b/skfiles/H-O.skf
@@ -0,0 +1,603 @@
+0.020000 500
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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
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   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
+25 3.47
+2.872317393175472 2.731242468503665 -0.0683179495995197
+1.324181 1.374181    0.273928 -0.9830389937785564 1.411799999999931 0.3955975114242168
+1.374181 1.424181    0.228355 -0.8388920124428816 1.471139626713564 -1.977987557119605
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+2.424182 2.474182    0.002065 -0.002830835413640442 0.03340568227548144 -0.05577948005345174
+2.474182 2.524182    0.002 9.138671350680631e-05 0.02503876026746371 -0.1693298907519993
+2.524182 3.47    0.002046 0.001325288559613183 -0.0003607233453363208 -0.03192618831419139 0.0496711689724826 -0.020760701885977
+<Documentation>
+  <General>
+    <Identifier>O-H.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>H</Element1>
+    <Element2>O</Element2>
+    <Md5sum>38707214cbb1ec7e75890bcba6a969bf</Md5sum>
+    <Svn_Id>$Id: H-O.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/H-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="O-O.skf">
+    	   <Element1>O</Element1>
+           <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="H-H.skf">
+    	   <Element1>H</Element1>
+           <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.5</Density>
+      <Wavefunction>3.0</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.3 2.3 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>OH2</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures/>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/H-S.skf b/skfiles/H-S.skf
new file mode 100644
index 0000000..25c1784
--- /dev/null
+++ b/skfiles/H-S.skf
@@ -0,0 +1,605 @@
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+Spline
+21 3.61
+1.328996967632858 1.585603771658841 -0.2393319290995536
+1.6 1.7    0.3429553324035217 -0.7738580048288279 0.5142274708979628 0.003408892308028881
+1.7 1.8    0.2707152155219267 -0.6709102438799946 0.5152501385903715 -0.01704446154029943
+1.8 1.9    0.2087596480582906 -0.5683715500081292 0.5101368001282817 -0.1047880063068431
+1.9 2    0.1569190730524537 -0.4694878301716783 0.4787003982362288 -0.1472445065925175
+2 2.1    0.1146100495110556 -0.378165085722208 0.4345270462584735 -0.1778665298830286
+2.1 2.2    0.08096094487153649 -0.2965956723670041 0.3811670872935649 -0.190978081635216
+2.2 2.3    0.05492207042613649 -0.2260915973573475 0.323873662803 -0.1913876125364294
+2.3 2.4    0.03536025970589537 -0.1670584931728406 0.2664573790420714 -0.18109435437865
+2.4 2.5    0.02113788982465336 -0.1191998479957858 0.2121290727284764 -0.1628499693092572
+2.5 2.6    0.01117634578305028 -0.08165953252936821 0.1632740819356991 -0.1392056169442093
+2.6 2.7    0.004503927732526237 -0.05318088465055464 0.1215123968524363 -0.1127620366739392
+2.7 2.8    0.000288201199321195 -0.03226126638028554 0.08768378585025453 -0.08612215132006312
+2.8 2.9    -0.00214720973152487 -0.01730817374983656 0.06184714045423569 -0.06183057020576301
+2.9 3    -0.003321386272171933 -0.006793662765162307 0.04329796939250677 -0.042662973216911
+3 3.1    -0.003610435827980007 0.0005860419168317215 0.03049907742743346 -0.03052907148657724
+3.1 3.2    -0.003277369933509077 0.005769985257721101 0.02134035598146028 -0.03057138059678793
+3.2 3.3    -0.002517539228519151 0.009120915036109522 0.01216894180242389 -0.03586716708626412
+3.3 3.4    -0.001519625473970228 0.01047868838400638 0.001408791676544695 -0.08452188921816806
+3.4 3.5    -0.0005421906080223108 0.008224790042770267 -0.02394777508890574 -0.0465934874010634
+3.5 3.6    -5.782842035404728e-06 0.002037430402957209 -0.03792582130922478 0.1812980148319316
+3.6 3.61    0 -0.0001087934139297953 0.01646358314035475 1.588529893681461 -376.439817227754 16174.44103858556
+<Documentation>
+  <General>
+    <Identifier>S-H.skf</Identifier>
+    <Author>Thomas Niehaus (niehaus@phys.uni-paderborn.de)</Author>
+    <Creation>April 1998</Creation>
+    <Element1>H</Element1>
+    <Element2>S</Element2>
+    <Md5sum>50ad30730cb40b75770d48b229f94098</Md5sum>
+    <Svn_Id>$Id: H-S.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/H-S.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="S-S.skf">
+    	   <Element1>S</Element1>
+           <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-H.skf">
+    	   <Element1>H</Element1>
+           <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.5</Density>
+      <Wavefunction>3.0</Wavefunction>
+    </Basis> 
+    <Basis atom="2">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>SH_2</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>For a test set of 28 molecules containing the elements S,O,N,C,H the RMS 
+              error in bondlengths was 0.033 ang. and 3.1 deg. in bond angles. Frequencies 
+              for 8 molecules showed a RMS error of 5.4 % wrt experiment. All files in this
+              sulfur set show a consistent overbinding of roughly 10
+              kcal/mole.
+    </Accuracy>
+    <Publications>
+      <Fit>Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+           J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+      </Fit>
+      <Other id="1">Daminelli G., Widany J., Di Carlo A., Lugli P.;
+                     J. Chem. Phys.; 115; pp. 4919 (2001) 
+      </Other>
+      <Other id="2">Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+                     J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+      </Other>
+      <Other id="3">Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+                     J. Phys. Chem. B; 107; pp. 2897 (2003)
+      </Other>
+    </Publications>
+    <Notes>Sulfur set was fitted to perform calculations on bio-molecules.
+           The d-Orbitals were included because S-C bonds came out far
+	   too long and the SO_2 bond angle was completely wrong.The 
+	   actual compression radius of the d-Orbitals had a minor influence
+	   on the results. 
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/N-Au.skf b/skfiles/N-Au.skf
new file mode 100644
index 0000000..a9c84b9
--- /dev/null
+++ b/skfiles/N-Au.skf
@@ -0,0 +1,906 @@
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+<Documentation>
+  <General>
+    <Identifier>N-Au.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
+    <Element1>N</Element1>
+    <Element2>Au</Element2>
+    <Md5sum>6db05f0b6edfffcbc4a7fae15762088b</Md5sum>
+    <Svn_Id>$Id: N-Au.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/N-Au.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+    	   <Element1>N</Element1>
+           <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="Au-Au.skf">
+    	   <Element1>Au</Element1>
+           <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/N-C.skf b/skfiles/N-C.skf
new file mode 100644
index 0000000..a05a090
--- /dev/null
+++ b/skfiles/N-C.skf
@@ -0,0 +1,625 @@
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+3.48 4.2    0.022 -0.05268676578216006 0.02394715865110504 -0.07939973678430168 0.2372821013439847 -0.1582020466867453
+<Documentation>
+  <General>
+    <Identifier>N-C.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>N</Element1>
+    <Element2>C</Element2>
+    <Md5sum>28bd5841133356e62373b5487c1f25b0</Md5sum>
+    <Svn_Id>$Id: N-C.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/N-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+    	   <Element1>N</Element1>
+           <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="C-C.skf">
+    	   <Element1>C</Element1>
+           <Md5sum>d99161caa7e57cbc5980fec10e6ba42a</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+       <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>CH3NH2, CH2NH, CHN</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures/>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/N-H.skf b/skfiles/N-H.skf
new file mode 100644
index 0000000..99668df
--- /dev/null
+++ b/skfiles/N-H.skf
@@ -0,0 +1,641 @@
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+Spline
+63 3.96
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+<Documentation>
+  <General>
+    <Identifier>N-H.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>N</Element1>
+    <Element2>H</Element2>
+    <Md5sum>80cf79bc146a95b23476f1e6721968e8</Md5sum>
+    <Svn_Id>$Id: N-H.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/N-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+    	   <Element1>N</Element1>
+           <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-H.skf">
+    	   <Element1>H</Element1>
+           <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.5</Density>
+      <Wavefunction>3.0</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>NH3</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures/>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/N-N.skf b/skfiles/N-N.skf
new file mode 100644
index 0000000..ba84258
--- /dev/null
+++ b/skfiles/N-N.skf
@@ -0,0 +1,655 @@
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+2.84 2.88    0.08782999999999999 -0.09629767440996805 0.1464060538449016 -0.1928548398923737
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+<Documentation>
+  <General>
+    <Identifier>N-N.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>N</Element1>
+    <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+    <Svn_Id>$Id: N-N.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/N-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-S.skf">
+    	   <Element1>N</Element1>
+    	   <Element2>S</Element2>
+           <Md5sum>d33505d190fa3618505d1c273921a957</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="S-N.skf">
+    	   <Element1>S</Element1>
+    	   <Element2>N</Element2>
+           <Md5sum>d20bf5688876eb79279b825fa188b7b4</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="N-O.skf">
+    	   <Element1>N</Element1>
+    	   <Element2>O</Element2>
+           <Md5sum>7479317f510416a8878d9e611f1b873e</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="O-N.skf">
+    	   <Element1>O</Element1>
+    	   <Element2>N</Element2>
+           <Md5sum>48159e851673b5405b368f2d50034963</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="N-C.skf">
+    	   <Element1>N</Element1>
+    	   <Element2>C</Element2>
+           <Md5sum>28bd5841133356e62373b5487c1f25b0</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="C-N.skf">
+    	   <Element1>C</Element1>
+    	   <Element2>N</Element2>
+           <Md5sum>e0424951137d354f2c7f8d01e63270fc</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="N-H.skf">
+    	   <Element1>N</Element1>
+    	   <Element2>H</Element2>
+           <Md5sum>80cf79bc146a95b23476f1e6721968e8</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>        
+       <Partner Identifier="H-N.skf">
+    	   <Element1>H</Element1>
+    	   <Element2>N</Element2>
+           <Md5sum>80cf79bc146a95b23476f1e6721968e8</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>        
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction>
+    </Basis>
+    <Hubbard>td</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>N2H2 from 1.61-2.53au  N2H4 from 2.53-7.4au </Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy> Parameter set tested in combination for all O  N  C  H interactions.
+             Reaction energies show errors of about 5 kcal  although parameters
+             have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+             lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+              of 5-7 %   although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+                    M. Elstner et al.  Phys. Rev. B  58 (1998) 7260. 
+      </Other>
+    </Publications>
+    <Notes> 
+        Erep shifted in order to reproduce small errors in reaction energies.
+        Cutoff chosen in order to be smaller than second neighbor distance in typical
+        organic molecules (see Dissertation).	   
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/N-O.skf b/skfiles/N-O.skf
new file mode 100644
index 0000000..c405a0a
--- /dev/null
+++ b/skfiles/N-O.skf
@@ -0,0 +1,639 @@
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+3.6 3.88    0.008106 -0.03722093553407563 -0.1418744524960229 0.6760223635346025 0.7884464117499939 -3.630054322887417
+<Documentation>
+  <General>
+    <Identifier>N-O.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>N</Element1>
+    <Element2>O</Element2>
+    <Md5sum>7479317f510416a8878d9e611f1b873e</Md5sum>
+    <Svn_Id>$Id: N-O.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/N-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+    	   <Element1>N</Element1>
+           <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="O-O.skf">
+    	   <Element1>O</Element1>
+           <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+       <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.3 2.3 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>HNO, H2NOH</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures/>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/N-S.skf b/skfiles/N-S.skf
new file mode 100644
index 0000000..eb9f981
--- /dev/null
+++ b/skfiles/N-S.skf
@@ -0,0 +1,607 @@
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+Spline
+21 3.67
+2.230597030848203 4.919882698248328 -0.596910738167177
+1.6 1.7    3.2640940170785 -8.612345743141804 9.605336421645134 2.287195454068393
+1.7 1.8    2.50120000243484 -6.622662595190728 10.29149505786565 -11.4359772703434
+1.8 1.9    1.93041271622408 -4.907442901727898 6.860701876762628 -5.324468938846898
+1.9 2    1.50295097588007 -3.695036594540781 5.26336119510856 -4.944827646027421
+2 2.1    1.18113610073105 -2.790709184899892 3.779912901300333 -3.406702438405702
+2.1 2.2    0.9364576088156582 -2.136927677791995 2.757902169778621 -2.516542315313532
+2.2 2.3    0.7478273204189312 -1.660843513295677 2.002939475184561 -1.750495512895967
+2.3 2.4    0.6000218683283136 -1.312770483645645 1.477790821315772 -1.209113367261744
+2.4 2.5    0.482313614809645 -1.053485720400342 1.115056811137249 -0.8256355778190613
+2.5 2.6    0.3872899753031641 -0.8552434255074645 0.8673661377915299 -0.5781452908211935
+2.6 2.7    0.3098611488395117 -0.6991145566737942 0.6939225505451717 -0.4326635018575719
+2.7 2.8    0.2464562551757264 -0.5733099516204869 0.5641234999879 -0.358616362307174
+2.8 2.9    0.1944078786512497 -0.4712437424921224 0.4565385912957482 -0.3238715510739928
+2.9 3    0.1515250187639209 -0.3896521707651925 0.3593771259735503 -0.2991254811571273
+3 3.1    0.11585444746598 -0.3267505100051962 0.269639481626412 -0.2453181016574182
+3.1 3.2    0.08563047318006706 -0.2801821567296363 0.1960440511291865 -0.159586483173088
+3.2 3.3    0.05941311153522218 -0.2457609409989917 0.14816810617726 0.09596432578961558
+3.3 3.4    0.0364146628228853 -0.2132483899898513 0.1769574039141446 0.1552983098548261
+3.4 3.5    0.01701469617289643 -0.1731979599113776 0.2235468968705925 1.533071299031056
+3.5 3.6    0.003463440449495645 -0.08249644156632724 0.6834682865799097 -2.048479158662015
+3.6 3.67    0 -0.007257159010205769 0.06892453898130448 5.932408341869563 -127.0644865760133 705.8208788807232
+<Documentation>
+  <General>
+    <Identifier>N-S.skf</Identifier>
+    <Author>Thomas Niehaus (niehaus@phys.uni-paderborn.de)</Author>
+    <Creation>April 1998</Creation>
+    <Element1>N</Element1>
+    <Element2>S</Element2>
+    <Md5sum>d33505d190fa3618505d1c273921a957</Md5sum>
+    <Svn_Id>$Id: N-S.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/N-S.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="N-N.skf">
+    	   <Element1>N</Element1>
+           <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="S-S.skf">
+    	   <Element1>S</Element1>
+           <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+     <Basis atom="1">
+       <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction>
+    </Basis>  
+    <Basis atom="2">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>SN_2</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>For a test set of 28 molecules containing the elements S,O,N,C,H the RMS 
+              error in bondlengths was 0.033 ang. and 3.1 deg. in bond angles. Frequencies 
+              for 8 molecules showed a RMS error of 5.4 % wrt experiment. All files in this
+              sulfur set show a consistent overbinding of roughly 10
+              kcal/mole.
+    </Accuracy>
+    <Failures>S-N not well tested. Problems with this bonding type
+    have been reported.</Failures>
+    <Publications>
+      <Fit>Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+           J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+      </Fit>
+      <Other id="1">Daminelli G., Widany J., Di Carlo A., Lugli P.;
+                     J. Chem. Phys.; 115; pp. 4919 (2001) 
+      </Other>
+      <Other id="2">Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+                     J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+      </Other>
+      <Other id="3">Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+                     J. Phys. Chem. B; 107; pp. 2897 (2003)
+      </Other>
+    </Publications>
+    <Notes>Sulfur set was fitted to perform calculations on bio-molecules.
+           The d-Orbitals were included because S-C bonds came out far
+	   too long and the SO_2 bond angle was completely wrong.The 
+	   actual compression radius of the d-Orbitals had a minor influence
+	   on the results. 
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/O-Au.skf b/skfiles/O-Au.skf
new file mode 100644
index 0000000..e5d6aa9
--- /dev/null
+++ b/skfiles/O-Au.skf
@@ -0,0 +1,906 @@
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+<Documentation>
+  <General>
+    <Identifier>O-Au.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
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+    <Md5sum>84923737880bbf09673934a6d9b8d5a1</Md5sum>
+    <Svn_Id>$Id: O-Au.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/O-Au.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="O-O.skf">
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+           <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="Au-Au.skf">
+    	   <Element1>Au</Element1>
+           <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>2.3 2.3 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/O-C.skf b/skfiles/O-C.skf
new file mode 100644
index 0000000..58fab27
--- /dev/null
+++ b/skfiles/O-C.skf
@@ -0,0 +1,625 @@
+0.020000 500
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+Spline
+47 4.2
+2.14182700157814 3.910645070270616 -0.6376116569276089
+1.2 1.24    3.183161 -8.183434043499004 8.763749999999973 1.521277186882188
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+1.32 1.36    2.325487 -6.175814869025711 7.46704893638759 -5.08880526861812
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+1.4 1.44    1.876638 -5.076351253358055 6.306756846997006 -4.340012826138055
+1.44 1.48    1.683397 -4.592642767163757 5.785955307860439 -4.044028219159564
+1.48 1.52    1.50869 -4.149177677986888 5.300671921561291 -3.765124297228162
+1.52 1.56    1.350963 -3.743196520888679 4.848857005893911 -3.520474591918862
+1.56 1.6    1.208768 -3.372186238458377 4.426400054863647 -3.262352335105164
+1.6 1.64    1.080754 -3.03373352527779 4.034917774651027 -3.039491067664723
+1.64 1.68    0.965666 -2.725529660430499 3.670178846531262 -2.798433394219362
+1.68 1.72    0.8623379999999999 -2.445347833000251 3.334366839224938 -2.610525355463793
+1.72 1.76    0.769692 -2.191129007568482 3.021103796569283 -2.384465183930371
+1.76 1.8    0.686728 -1.960886136725805 2.734967974497638 -2.226613908811724
+1.8 1.84    0.612526 -1.75277644552829 2.467774305440231 -2.021579180823861
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+1.96 2    0.387342 -1.10775077205839 1.610536408868022 -1.419177685206799
+2 2.04    0.345518 -0.9857199122379406 1.440235086643206 -1.290307017366605
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+2.56 2.6    0.07438500000000001 -0.1934720068731494 0.2747250975656594 -0.2449981434230699
+2.6 2.64    0.06707 -0.1726699901563273 0.245325320354891 -0.2143891611678028
+2.64 2.68    0.06054199999999999 -0.1540730325015415 0.2195986210147546 -0.1786952119052645
+2.68 2.72    0.054719 -0.1373628798375064 0.1981551955861229 -0.1645799912114841
+2.72 2.76    0.049531 -0.1223004481484317 0.1784055966407447 -0.147359823249545
+2.76 2.8    0.044915 -0.10873532756877 0.1607224178507995 -0.1209807157886513
+2.8 2.84    0.040815 -0.09645824157649159 0.1462047319561613 -0.118717313596681
+2.84 2.88    0.037183 -0.08533170612526275 0.1319586543245596 -0.09165002982477297
+2.88 2.92    0.033975 -0.07521493392245687 0.1209606507455868 -0.1240575671040724
+2.92 2.96    0.031152 -0.06613355818490947 0.1060737426930981 -0.005869701758987617
+2.96 3    0.028676 -0.05767583333790475 0.1053693784820196 -0.3993386258599809
+3 3.48    0.026512 -0.05116310846347108 0.05744874337882189 -0.0378860895183598
+3.48 4.2    0.011 -0.02219917989489236 0.002892774472383781 -0.04982849395982349 0.1549147493566653 -0.1010347179135954
+<Documentation>
+  <General>
+    <Identifier>O-C.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>O</Element1>
+    <Element2>C</Element2>
+    <Md5sum>760a97a980516a986b6398677fe888d6</Md5sum>
+    <Svn_Id>$Id: O-C.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/O-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="O-O.skf">
+    	   <Element1>O</Element1>
+           <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="C-C.skf">
+    	   <Element1>C</Element1>
+           <Md5sum>d99161caa7e57cbc5980fec10e6ba42a</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>2.3 2.3 </Wavefunction> 
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>CH3OH, CH2O</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures/>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/O-H.skf b/skfiles/O-H.skf
new file mode 100644
index 0000000..bb59fc8
--- /dev/null
+++ b/skfiles/O-H.skf
@@ -0,0 +1,603 @@
+0.020000 500
+   0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
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+<Documentation>
+  <General>
+    <Identifier>O-H.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>O</Element1>
+    <Element2>H</Element2>
+    <Md5sum>38707214cbb1ec7e75890bcba6a969bf</Md5sum>
+    <Svn_Id>$Id: O-H.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/O-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="O-O.skf">
+    	   <Element1>O</Element1>
+           <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="H-H.skf">
+    	   <Element1>H</Element1>
+           <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.3 2.3 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.5</Density>
+      <Wavefunction>3.0</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>OH2</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures/>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/O-N.skf b/skfiles/O-N.skf
new file mode 100644
index 0000000..20a894e
--- /dev/null
+++ b/skfiles/O-N.skf
@@ -0,0 +1,639 @@
+0.020000 500
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+Spline
+61 3.88
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+<Documentation>
+  <General>
+    <Identifier>O-N.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>O</Element1>
+    <Element2>N</Element2>
+    <Md5sum>48159e851673b5405b368f2d50034963</Md5sum>
+    <Svn_Id>$Id: O-N.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/O-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="O-O.skf">
+    	   <Element1>O</Element1>
+           <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="N-N.skf">
+    	   <Element1>N</Element1>
+           <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.3 2.3 </Wavefunction>
+    </Basis>
+    <Basis atom="2">
+       <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>HNO, H2NOH</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>
+    Parameter set tested in combination for all O, N, C, H interactions.
+    Reaction energies show errors of about 5 kcal, although parameters
+    have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+    lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+    of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures/>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+       M. Elstner et al., Phys. Rev. B  58 (1998) 7260.
+      </Other> 
+    </Publications>
+    <Notes>
+      Erep shifted in order to reproduce small errors in reaction energies.
+      Cutoff chosen in order to be smaller than second neighbor distance in typical
+      organic molecules (see Dissertation).
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/O-O.skf b/skfiles/O-O.skf
new file mode 100644
index 0000000..f454366
--- /dev/null
+++ b/skfiles/O-O.skf
@@ -0,0 +1,650 @@
+0.020000 500
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+Spline
+42 4.2
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+1.64 1.68    0.746016 -1.842961900764448 2.097827374464196 -1.266371383824844
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+2.6 2.64    0.083342 -0.13104894891185 0.1907654432453289 -0.2229180112268632
+2.64 2.68    0.078391 -0.1168577199061126 0.1640152818981053 -0.1580571061321193
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+2.72 2.76    0.070006 -0.0940365942390937 0.1164160014528649 0.08122136311134548
+2.76 2.8    0.066436 -0.08433345157993016 0.1261625650262262 -0.945656888199244
+2.8 3.28    0.063204 -0.07877959944118842 0.01268373844231688 0.006219929060516502
+3.28 4.2    0.029 -0.06230399556993522 0.02164043628946064 -0.00132445893625685 0.04381950993973344 -0.03088758641501273
+<Documentation>
+  <General>
+    <Identifier>O-O.skf</Identifier>
+    <Author>Marcus Elstner (elstner@phys.uni-paderborn.de)</Author>
+    <Creation>April 1997</Creation>
+    <Element1>O</Element1>
+    <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+    <Svn_Id>$Id: O-O.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/O-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="O-S.skf">
+    	   <Element1>O</Element1>
+    	   <Element2>S</Element2>
+           <Md5sum>b9d20eeefc03432119fb43ed4a842ae6</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="S-O.skf">
+    	   <Element1>S</Element1>
+    	   <Element2>O</Element2>
+           <Md5sum>08d0b2d874c17efa0c36e501a00826b5</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="O-N.skf">
+    	   <Element1>O</Element1>
+    	   <Element2>N</Element2>
+           <Md5sum>48159e851673b5405b368f2d50034963</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="N-O.skf">
+    	   <Element1>N</Element1>
+    	   <Element2>O</Element2>
+           <Md5sum>7479317f510416a8878d9e611f1b873e</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="O-C.skf">
+    	   <Element1>O</Element1>
+    	   <Element2>C</Element2>
+           <Md5sum>760a97a980516a986b6398677fe888d6</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="C-O.skf">
+    	   <Element1>C</Element1>
+    	   <Element2>O</Element2>
+           <Md5sum>d36ad1b099e1aca1e55e4054a69cc72c</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="O-H.skf">
+    	   <Element1>O</Element1>
+    	   <Element2>H</Element2>
+           <Md5sum>38707214cbb1ec7e75890bcba6a969bf</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-O.skf">
+    	   <Element1>H</Element1>
+    	   <Element2>O</Element2>
+           <Md5sum>38707214cbb1ec7e75890bcba6a969bf</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>2.3 2.3 </Wavefunction>
+    </Basis>
+    <Hubbard>td</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>O2 from 1.95-2.5au  O2H4 from 2.5-3.5au </Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy> Parameter set tested in combination for all O  N  C  H interactions.
+             Reaction energies show errors of about 5 kcal  although parameters
+             have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond
+             lengths and of  about 2 degree in bond angles. Vibrational frequencies show mean errors
+              of 5-7 %   although several modes show larger errors (e.g. C-C stretching modes).
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>Elstner M. Dissertation an der Universitaet Paderborn
+      </Fit>
+      <Other id="1">
+                    M. Elstner et al.  Phys. Rev. B  58 (1998) 7260. 
+      </Other>
+    </Publications>
+    <Notes> Erep shifted in order to reproduce small errors in reaction energies.
+           Cutoff chosen in order to be smaller than second neighbor distance in typical
+            organic molecules (see Dissertation).
+	   
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/O-S.skf b/skfiles/O-S.skf
new file mode 100644
index 0000000..2e0cadc
--- /dev/null
+++ b/skfiles/O-S.skf
@@ -0,0 +1,622 @@
+0.020000 500
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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
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
+   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   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
+37 5.23
+1.849060399685043 4.173425622126763 -0.7078979951704247
+1.6 1.7    2.66215672823173 -6.231434733814456 5.761149599759108 0.9987818786738614
+1.7 1.8    2.09762353272655 -5.04924135750242 6.060784163361266 -4.993909393370415
+1.8 1.9    1.64831332921655 -3.986901806631278 4.56261134535014 -2.622055792263953
+1.9 2    1.29262720621466 -3.15304121132917 3.775994607670955 -2.591269517002357
+2 2.1    1.01249176164145 -2.475580375305049 2.998613752570248 -2.02385299525325
+2.1 2.2    0.7928960086413941 -1.936573214648597 2.391457853994272 -1.682180302989499
+2.2 2.3    0.6214710854134875 -1.508747052939427 1.886803763097422 -1.353706022207726
+2.3 2.4    0.4881107117283117 -1.171997480986175 1.480691956435106 -1.087548390574352
+2.4 2.5    0.3846303348034708 -0.9084855414163846 1.1544274392628 -0.8631478450549005
+2.5 2.6    0.3044629072094054 -0.7034944889154715 0.8954830857463294 -0.679049697651576
+2.6 2.7    0.2423892394776699 -0.5447693626957528 0.6917681764508564 -0.5291148890577494
+2.7 2.8    0.1943008700835454 -0.4222891740773139 0.5330337097335315 -0.4088942980563398
+2.8 2.9    0.1569933954750931 -0.327949261072298 0.41036542031663 -0.313920750440794
+2.9 3    0.1279882028205888 -0.2552937995221958 0.3161891951843917 -0.2401666738501082
+3 3.1    0.105380548146363 -0.1992609607008207 0.2441391930293592 -0.1839214695302078
+3.1 3.2    0.0877119225370443 -0.155950766180855 0.1889627521702968 -0.141824370465007
+3.2 3.3    0.07386464907019674 -0.1224129468607459 0.1464154410307947 -0.1108556370704053
+3.3 3.4    0.06297665315735973 -0.09645552776669919 0.1131587499096732 -0.08833891629689725
+3.4 3.5    0.05437434896348964 -0.07647394527367145 0.08665707502060398 -0.07194060953114824
+3.5 3.6    0.04752158457679738 -0.0613007485554851 0.06507489216125949 -0.05967004187004969
+3.6 3.7    0.04198258860099141 -0.05007587137933468 0.04717387960024456 -0.04987941714497503
+3.7 3.8    0.03739686084191541 -0.04213747797363501 0.03221005445675204 -0.04126382853055138
+3.8 3.9    0.03346394976058889 -0.03693338193820116 0.01983090589758667 -0.03286126109671719
+3.9 4    0.02993605936464792 -0.03395303859158534 0.009972527568571504 -0.02405257099083894
+4 4.1    0.02661642821018426 -0.03268011020759621 0.002756756271319814 -0.01456156615217866
+4.1 4.2    0.02336142318598567 -0.0325656059378976 -0.001611713574333769 -0.004454704276586614
+4.2 4.3    0.02008429075217597 -0.03302158978106196 -0.00294812485730976 0.005857779758333983
+4.3 4.4    0.01675850830525502 -0.03343548135977389 -0.001190790929809571 0.01562608155898169
+4.4 4.5    0.0134186783415385 -0.03320485709896635 0.003497033537884962 0.02374512397757344
+4.5 4.6    0.0101569080909983 -0.03179309667206216 0.01062057073115697 0.02881316239851518
+4.6 4.7    0.007112617293502179 -0.02880458765387532 0.01926451945071149 0.02891306683219638
+4.7 4.8    0.004453716789453945 -0.02408429175876711 0.02793843950037045 0.02242858825245788
+4.8 4.9    0.002347100596833403 -0.0178237462111193 0.03466701597610779 0.004998011153799748
+4.9 5    0.0009163941466363444 -0.01074040268128372 0.03616641932224772 -0.01911672301587668
+5 5.1    0.0001849013487145748 -0.004080620507310494 0.03043140241748474 -0.07946016214247514
+5.1 5.2    1.693160015897761e-06 -0.0003781448880878055 0.006593353774742279 -0.02981220895454002
+5.2 5.23    0 4.615959822444704e-05 -0.002350308911619776 -0.07269976366766617 5.842554953695947 -83.9129966972161
+<Documentation>
+  <General>
+    <Identifier>O-S.skf</Identifier>
+    <Author>Thomas Niehaus (niehaus@phys.uni-paderborn.de)</Author>
+    <Creation>April 1998</Creation>
+    <Element1>O</Element1>
+    <Element2>S</Element2>
+    <Md5sum>b9d20eeefc03432119fb43ed4a842ae6</Md5sum>
+    <Svn_Id>$Id: O-S.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/O-S.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="O-O.skf">
+    	   <Element1>O</Element1>
+           <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="S-S.skf">
+    	   <Element1>S</Element1>
+           <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>2.3 2.3</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>SO_2</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>For a test set of 28 molecules containing the elements S O N C H the RMS 
+              error in bondlengths was 0.033 ang. and 3.1 deg. in bond angles. Frequencies 
+              for 8 molecules showed a RMS error of 5.4 % wrt experiment. All files in this
+              sulfur set show a consistent overbinding of roughly 10
+              kcal/mole.
+    </Accuracy>
+    <Failures>Reactions involving SO_3 have wrong energetics.</Failures>
+    <Publications>
+      <Fit>Niehaus T.A.  Elstner M.  Frauenheim T.  Suhai S.;
+           J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+      </Fit>
+      <Other id="1">Daminelli G.  Widany J.  Di Carlo A.  Lugli P.;
+                     J. Chem. Phys.; 115; pp. 4919 (2001) 
+      </Other>
+      <Other id="2">Fabian J.  Diaz L.A.  Seifert G.  Niehaus T.A.;
+                     J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+      </Other>
+      <Other id="3">Joswig J.O.  Seifert G.  Niehaus T.A.  Springborg M.;
+                     J. Phys. Chem. B; 107; pp. 2897 (2003)
+      </Other>
+    </Publications>
+    <Notes>Sulfur set was fitted to perform calculations on bio-molecules.
+           The d-Orbitals were included because S-C bonds came out far
+	   too long and the SO_2 bond angle was completely wrong.The 
+	   actual compression radius of the d-Orbitals had a minor influence
+	   on the results. 
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/S-Au.skf b/skfiles/S-Au.skf
new file mode 100644
index 0000000..685317e
--- /dev/null
+++ b/skfiles/S-Au.skf
@@ -0,0 +1,975 @@
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+<Documentation>
+  <General>
+    <Identifier>S-Au.skf</Identifier>
+    <Author>A. Fihey, C. Hettich et al.</Author>
+    <Creation>2015</Creation>
+    <Element1>S</Element1>
+    <Element2>Au</Element2>
+    <Md5sum>4f075956ef5500bd2087ccb2f9a7a9d6</Md5sum>
+    <Svn_Id>$Id: S-Au.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/S-Au.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="S-S.skf">
+    	   <Element1>S</Element1>
+           <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+       <Partner Identifier="Au-Au.skf">
+    	   <Element1>Au</Element1>
+           <Md5sum>9a9ae496c549cf14067be064fbd9c09a</Md5sum>
+           <SvnLoc>trunk/skful/auorg</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>    
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>6s 6p 5d</Shells>
+      <Exponents>1.00 2.98 8.89 26.5 79.0 235.5</Exponents>
+      <Power>3</Power>
+      <Potential>2</Potential>
+      <Density>9.41</Density>
+      <!-- Wavefunction compression for s, p, d, f -->
+      <Wavefunction>6.50 4.51 6.50 6.50</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>PBE</Ab_initio>
+    <Fit_systems>Gold bulk and various gold-organic compounds</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy/>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015).
+      DOI:10.1002/jcc.24046
+      </Fit>
+    </Publications>
+    <Notes>  
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/S-C.skf b/skfiles/S-C.skf
new file mode 100644
index 0000000..513cc59
--- /dev/null
+++ b/skfiles/S-C.skf
@@ -0,0 +1,615 @@
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+Spline
+31 4.66866
+1.558606732347297 3.709742217533178 -0.8319996368153171
+1.6 1.7    2.54157007624398 -5.258068466817158 4.097630455762125 0.5416979206736694
+1.7 1.8    2.05728123204056 -4.422291438044525 4.260139831964226 -2.708489603369309
+1.8 1.9    1.65494499695238 -3.651518159752758 3.447592950953433 -1.542410640659015
+1.9 2    1.32272669984598 -3.008271888781842 2.984869758755729 -1.584039861132734
+2 2.1    1.05016416869422 -2.458819132864678 2.509657800415908 -1.325350806273078
+2.1 2.2    0.828053482605638 -1.996648096969689 2.112052558533984 -1.169330960297689
+2.2 2.3    0.6483398675337112 -1.609317514071822 1.761253270444677 -1.006913164776873
+2.3 2.4    0.5040137356661993 -1.287274254926194 1.459179321011616 -0.8662348892489794
+2.4 2.5    0.389011868494447 -1.02142543740134 1.199308854236922 -0.7386697339875734
+2.5 2.6    0.2981237435626946 -0.8037237585735825 0.9777079340406499 -0.6254421483510081
+2.6 2.7    0.2269030048973918 -0.6269454362159826 0.7900752895353473 -0.5251370546368505
+2.7 2.8    0.1715840771165101 -0.4846844899480185 0.6325341731442921 -0.4370466342974049
+2.8 2.9    0.1290039232188539 -0.3712890543480826 0.5014201828550711 -0.3602735592237616
+2.9 3    0.09652894605337256 -0.2818132245537812 0.3933381150879425 -0.293971280400899
+3 3.1    0.07198703346847295 -0.2119647399482196 0.3051467309676727 -0.2372796419969311
+3.1 3.2    0.05360474714133077 -0.158053783014593 0.2339628383685933 -0.1893421363541753
+3.2 3.3    0.03994965508720322 -0.1169414794314995 0.1771601974623407 -0.1493012699360088
+3.3 3.4    0.02987780784874069 -0.08598847803711177 0.1323698164815382 -0.1162998445463523
+3.4 3.5    0.02248635836529854 -0.06300351007719468 0.09747986311763245 -0.08948046650583021
+3.5 3.6    0.01707132552224956 -0.04619195144884308 0.07063572316588336 -0.06798622872854239
+3.6 3.7    0.01309050138029554 -0.03410439367752267 0.05023985454732063 -0.05095847323692679
+3.7 3.8    0.01013150208477955 -0.02558517696516635 0.03495231257624257 -0.03754505902748531
+3.8 3.9    0.007884962454997863 -0.01972106622074241 0.02368879486799702 -0.02686952809168528
+3.9 4    0.006122874253511905 -0.01578939308989356 0.01562793644049143 -0.01814617346714487
+4 4.1    0.004682068135460318 -0.01320819100580962 0.01018408440034796 -0.01025060101192634
+4.1 4.2    0.003452839277870913 -0.01147889215609782 0.007108904096770074 -0.00332241425612218
+4.2 4.3    0.002372716688972704 -0.01015678376442747 0.006112179819933414 0.007216086778595321
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+4.4 4.5    0.0006446971220438636 -0.006812342455106011 0.01077822156625709 0.05271752808937181
+4.5 4.6    0.0001239626202852062 -0.003075172299173458 0.02659347999306858 -0.08238019029854626
+4.6 4.66866    0 -0.0002278820095161321 0.001879422903504782 0.2079185105159541 -4.436317720787516 24.95562599664778
+<Documentation>
+  <General>
+    <Identifier>S-C.skf</Identifier>
+    <Author>Thomas Niehaus (niehaus@phys.uni-paderborn.de)</Author>
+    <Creation>April 1998</Creation>
+    <Element1>S</Element1>
+    <Element2>C</Element2>
+    <Md5sum>42a668079b2c4e836f306feaae0a61a7</Md5sum>
+    <Svn_Id>$Id: S-C.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/S-C.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="S-S.skf">
+    	   <Element1>S</Element1>
+           <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="C-C.skf">
+    	   <Element1>C</Element1>
+           <Md5sum>d99161caa7e57cbc5980fec10e6ba42a</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.14 2.62 6.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>7.0</Density>
+      <Wavefunction>2.7 2.7</Wavefunction>
+    </Basis>  
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>S(CH_3)_2,S_2C</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>For a test set of 28 molecules containing the elements S,O,N,C,H the RMS 
+              error in bondlengths was 0.033 ang. and 3.1 deg. in bond angles. Frequencies 
+              for 8 molecules showed a RMS error of 5.4 % wrt experiment. All files in this
+              sulfur set show a consistent overbinding of roughly 10
+              kcal/mole.
+    </Accuracy>
+    <Publications>
+      <Fit>Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+           J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+      </Fit>
+      <Other id="1">Daminelli G., Widany J., Di Carlo A., Lugli P.;
+                     J. Chem. Phys.; 115; pp. 4919 (2001) 
+      </Other>
+      <Other id="2">Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+                     J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+      </Other>
+      <Other id="3">Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+                     J. Phys. Chem. B; 107; pp. 2897 (2003)
+      </Other>
+    </Publications>
+    <Notes>Sulfur set was fitted to perform calculations on bio-molecules.
+           The d-Orbitals were included because S-C bonds came out far
+	   too long and the SO_2 bond angle was completely wrong.The 
+	   actual compression radius of the d-Orbitals had a minor influence
+	   on the results. 
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/S-H.skf b/skfiles/S-H.skf
new file mode 100644
index 0000000..96947c2
--- /dev/null
+++ b/skfiles/S-H.skf
@@ -0,0 +1,605 @@
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+Spline
+21 3.61
+1.328996967632858 1.585603771658841 -0.2393319290995536
+1.6 1.7    0.3429553324035217 -0.7738580048288279 0.5142274708979628 0.003408892308028881
+1.7 1.8    0.2707152155219267 -0.6709102438799946 0.5152501385903715 -0.01704446154029943
+1.8 1.9    0.2087596480582906 -0.5683715500081292 0.5101368001282817 -0.1047880063068431
+1.9 2    0.1569190730524537 -0.4694878301716783 0.4787003982362288 -0.1472445065925175
+2 2.1    0.1146100495110556 -0.378165085722208 0.4345270462584735 -0.1778665298830286
+2.1 2.2    0.08096094487153649 -0.2965956723670041 0.3811670872935649 -0.190978081635216
+2.2 2.3    0.05492207042613649 -0.2260915973573475 0.323873662803 -0.1913876125364294
+2.3 2.4    0.03536025970589537 -0.1670584931728406 0.2664573790420714 -0.18109435437865
+2.4 2.5    0.02113788982465336 -0.1191998479957858 0.2121290727284764 -0.1628499693092572
+2.5 2.6    0.01117634578305028 -0.08165953252936821 0.1632740819356991 -0.1392056169442093
+2.6 2.7    0.004503927732526237 -0.05318088465055464 0.1215123968524363 -0.1127620366739392
+2.7 2.8    0.000288201199321195 -0.03226126638028554 0.08768378585025453 -0.08612215132006312
+2.8 2.9    -0.00214720973152487 -0.01730817374983656 0.06184714045423569 -0.06183057020576301
+2.9 3    -0.003321386272171933 -0.006793662765162307 0.04329796939250677 -0.042662973216911
+3 3.1    -0.003610435827980007 0.0005860419168317215 0.03049907742743346 -0.03052907148657724
+3.1 3.2    -0.003277369933509077 0.005769985257721101 0.02134035598146028 -0.03057138059678793
+3.2 3.3    -0.002517539228519151 0.009120915036109522 0.01216894180242389 -0.03586716708626412
+3.3 3.4    -0.001519625473970228 0.01047868838400638 0.001408791676544695 -0.08452188921816806
+3.4 3.5    -0.0005421906080223108 0.008224790042770267 -0.02394777508890574 -0.0465934874010634
+3.5 3.6    -5.782842035404728e-06 0.002037430402957209 -0.03792582130922478 0.1812980148319316
+3.6 3.61    0 -0.0001087934139297953 0.01646358314035475 1.588529893681461 -376.439817227754 16174.44103858556
+<Documentation>
+  <General>
+    <Identifier>S-H.skf</Identifier>
+    <Author>Thomas Niehaus (niehaus@phys.uni-paderborn.de)</Author>
+    <Creation>April 1998</Creation>
+    <Element1>S</Element1>
+    <Element2>H</Element2>
+    <Md5sum>50ad30730cb40b75770d48b229f94098</Md5sum>
+    <Svn_Id>$Id: S-H.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/S-H.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="S-S.skf">
+    	   <Element1>S</Element1>
+           <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-H.skf">
+    	   <Element1>H</Element1>
+           <Md5sum>899f0bca0d424a7e655b640ab49cedc1</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>1s</Shells>
+      <Exponents>0.50 1.0 2.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>2.5</Density>
+      <Wavefunction>3.0</Wavefunction>
+    </Basis> 
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>SH_2</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>For a test set of 28 molecules containing the elements S,O,N,C,H the RMS 
+              error in bondlengths was 0.033 ang. and 3.1 deg. in bond angles. Frequencies 
+              for 8 molecules showed a RMS error of 5.4 % wrt experiment. All files in this
+              sulfur set show a consistent overbinding of roughly 10
+              kcal/mole.
+    </Accuracy>
+    <Publications>
+      <Fit>Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+           J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+      </Fit>
+      <Other id="1">Daminelli G., Widany J., Di Carlo A., Lugli P.;
+                     J. Chem. Phys.; 115; pp. 4919 (2001) 
+      </Other>
+      <Other id="2">Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+                     J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+      </Other>
+      <Other id="3">Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+                     J. Phys. Chem. B; 107; pp. 2897 (2003)
+      </Other>
+    </Publications>
+    <Notes>Sulfur set was fitted to perform calculations on bio-molecules.
+           The d-Orbitals were included because S-C bonds came out far
+	   too long and the SO_2 bond angle was completely wrong.The 
+	   actual compression radius of the d-Orbitals had a minor influence
+	   on the results. 
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/S-N.skf b/skfiles/S-N.skf
new file mode 100644
index 0000000..2f0f702
--- /dev/null
+++ b/skfiles/S-N.skf
@@ -0,0 +1,607 @@
+0.020000 500
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+Spline
+21 3.67
+2.230597030848203 4.919882698248328 -0.596910738167177
+1.6 1.7    3.2640940170785 -8.612345743141804 9.605336421645134 2.287195454068393
+1.7 1.8    2.50120000243484 -6.622662595190728 10.29149505786565 -11.4359772703434
+1.8 1.9    1.93041271622408 -4.907442901727898 6.860701876762628 -5.324468938846898
+1.9 2    1.50295097588007 -3.695036594540781 5.26336119510856 -4.944827646027421
+2 2.1    1.18113610073105 -2.790709184899892 3.779912901300333 -3.406702438405702
+2.1 2.2    0.9364576088156582 -2.136927677791995 2.757902169778621 -2.516542315313532
+2.2 2.3    0.7478273204189312 -1.660843513295677 2.002939475184561 -1.750495512895967
+2.3 2.4    0.6000218683283136 -1.312770483645645 1.477790821315772 -1.209113367261744
+2.4 2.5    0.482313614809645 -1.053485720400342 1.115056811137249 -0.8256355778190613
+2.5 2.6    0.3872899753031641 -0.8552434255074645 0.8673661377915299 -0.5781452908211935
+2.6 2.7    0.3098611488395117 -0.6991145566737942 0.6939225505451717 -0.4326635018575719
+2.7 2.8    0.2464562551757264 -0.5733099516204869 0.5641234999879 -0.358616362307174
+2.8 2.9    0.1944078786512497 -0.4712437424921224 0.4565385912957482 -0.3238715510739928
+2.9 3    0.1515250187639209 -0.3896521707651925 0.3593771259735503 -0.2991254811571273
+3 3.1    0.11585444746598 -0.3267505100051962 0.269639481626412 -0.2453181016574182
+3.1 3.2    0.08563047318006706 -0.2801821567296363 0.1960440511291865 -0.159586483173088
+3.2 3.3    0.05941311153522218 -0.2457609409989917 0.14816810617726 0.09596432578961558
+3.3 3.4    0.0364146628228853 -0.2132483899898513 0.1769574039141446 0.1552983098548261
+3.4 3.5    0.01701469617289643 -0.1731979599113776 0.2235468968705925 1.533071299031056
+3.5 3.6    0.003463440449495645 -0.08249644156632724 0.6834682865799097 -2.048479158662015
+3.6 3.67    0 -0.007257159010205769 0.06892453898130448 5.932408341869563 -127.0644865760133 705.8208788807232
+<Documentation>
+  <General>
+    <Identifier>S-N.skf</Identifier>
+    <Author>Thomas Niehaus (niehaus@phys.uni-paderborn.de)</Author>
+    <Creation>April 1998</Creation>
+    <Element1>S</Element1>
+    <Element2>N</Element2>
+    <Md5sum>d20bf5688876eb79279b825fa188b7b4</Md5sum>
+    <Svn_Id>$Id: S-N.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/S-N.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="S-S.skf">
+    	   <Element1>S</Element1>
+           <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="N-N.skf">
+    	   <Element1>N</Element1>
+           <Md5sum>975e42dc6e8766b848a825a7d19a0a43</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility> 
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis>
+     <Basis atom="2">
+       <Shells>2s 2p </Shells>
+      <Exponents>0.50 1.2 2.9 7.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>11.0</Density>
+      <Wavefunction>2.2 2.2 </Wavefunction>
+    </Basis>   
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>SN_2</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>For a test set of 28 molecules containing the elements S,O,N,C,H the RMS 
+              error in bondlengths was 0.033 ang. and 3.1 deg. in bond angles. Frequencies 
+              for 8 molecules showed a RMS error of 5.4 % wrt experiment. All files in this
+              sulfur set show a consistent overbinding of roughly 10
+              kcal/mole.
+    </Accuracy>
+    <Failures>S-N not well tested. Problems with this bonding type
+    have been reported.</Failures>
+    <Publications>
+      <Fit>Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+           J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+      </Fit>
+      <Other id="1">Daminelli G., Widany J., Di Carlo A., Lugli P.;
+                     J. Chem. Phys.; 115; pp. 4919 (2001) 
+      </Other>
+      <Other id="2">Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+                     J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+      </Other>
+      <Other id="3">Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+                     J. Phys. Chem. B; 107; pp. 2897 (2003)
+      </Other>
+    </Publications>
+    <Notes>Sulfur set was fitted to perform calculations on bio-molecules.
+           The d-Orbitals were included because S-C bonds came out far
+	   too long and the SO_2 bond angle was completely wrong.The 
+	   actual compression radius of the d-Orbitals had a minor influence
+	   on the results. 
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/S-O.skf b/skfiles/S-O.skf
new file mode 100644
index 0000000..cc69b08
--- /dev/null
+++ b/skfiles/S-O.skf
@@ -0,0 +1,622 @@
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+2.9 3    0.1279882028205888 -0.2552937995221958 0.3161891951843917 -0.2401666738501082
+3 3.1    0.105380548146363 -0.1992609607008207 0.2441391930293592 -0.1839214695302078
+3.1 3.2    0.0877119225370443 -0.155950766180855 0.1889627521702968 -0.141824370465007
+3.2 3.3    0.07386464907019674 -0.1224129468607459 0.1464154410307947 -0.1108556370704053
+3.3 3.4    0.06297665315735973 -0.09645552776669919 0.1131587499096732 -0.08833891629689725
+3.4 3.5    0.05437434896348964 -0.07647394527367145 0.08665707502060398 -0.07194060953114824
+3.5 3.6    0.04752158457679738 -0.0613007485554851 0.06507489216125949 -0.05967004187004969
+3.6 3.7    0.04198258860099141 -0.05007587137933468 0.04717387960024456 -0.04987941714497503
+3.7 3.8    0.03739686084191541 -0.04213747797363501 0.03221005445675204 -0.04126382853055138
+3.8 3.9    0.03346394976058889 -0.03693338193820116 0.01983090589758667 -0.03286126109671719
+3.9 4    0.02993605936464792 -0.03395303859158534 0.009972527568571504 -0.02405257099083894
+4 4.1    0.02661642821018426 -0.03268011020759621 0.002756756271319814 -0.01456156615217866
+4.1 4.2    0.02336142318598567 -0.0325656059378976 -0.001611713574333769 -0.004454704276586614
+4.2 4.3    0.02008429075217597 -0.03302158978106196 -0.00294812485730976 0.005857779758333983
+4.3 4.4    0.01675850830525502 -0.03343548135977389 -0.001190790929809571 0.01562608155898169
+4.4 4.5    0.0134186783415385 -0.03320485709896635 0.003497033537884962 0.02374512397757344
+4.5 4.6    0.0101569080909983 -0.03179309667206216 0.01062057073115697 0.02881316239851518
+4.6 4.7    0.007112617293502179 -0.02880458765387532 0.01926451945071149 0.02891306683219638
+4.7 4.8    0.004453716789453945 -0.02408429175876711 0.02793843950037045 0.02242858825245788
+4.8 4.9    0.002347100596833403 -0.0178237462111193 0.03466701597610779 0.004998011153799748
+4.9 5    0.0009163941466363444 -0.01074040268128372 0.03616641932224772 -0.01911672301587668
+5 5.1    0.0001849013487145748 -0.004080620507310494 0.03043140241748474 -0.07946016214247514
+5.1 5.2    1.693160015897761e-06 -0.0003781448880878055 0.006593353774742279 -0.02981220895454002
+5.2 5.23    0 4.615959822444704e-05 -0.002350308911619776 -0.07269976366766617 5.842554953695947 -83.9129966972161
+<Documentation>
+  <General>
+    <Identifier>S-O.skf</Identifier>
+    <Author>Thomas Niehaus (niehaus@phys.uni-paderborn.de)</Author>
+    <Creation>April 1998</Creation>
+    <Element1>S</Element1>
+    <Element2>O</Element2>
+    <Md5sum>08d0b2d874c17efa0c36e501a00826b5</Md5sum>
+    <Svn_Id>$Id: S-O.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/S-O.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="S-S.skf">
+    	   <Element1>S</Element1>
+           <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="O-O.skf">
+    	   <Element1>O</Element1>
+           <Md5sum>1307bccbc31ef5eca3b6ffdd0eb53197</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc>
+       </Partner> 
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis>
+    <Basis atom="2">
+      <Shells>2s 2p</Shells>
+      <Exponents>0.50 1.26 3.17 8.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>2.3 2.3</Wavefunction>
+    </Basis>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>SO_2</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>For a test set of 28 molecules containing the elements S,O,N,C,H the RMS 
+              error in bondlengths was 0.033 ang. and 3.1 deg. in bond angles. Frequencies 
+              for 8 molecules showed a RMS error of 5.4 % wrt experiment. All files in this
+              sulfur set show a consistent overbinding of roughly 10
+              kcal/mole.
+    </Accuracy>
+    <Failures>Reactions involving SO_3 have wrong energetics.</Failures>
+    <Publications>
+      <Fit>Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+           J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+      </Fit>
+      <Other id="1">Daminelli G., Widany J., Di Carlo A., Lugli P.;
+                     J. Chem. Phys.; 115; pp. 4919 (2001) 
+      </Other>
+      <Other id="2">Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+                     J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+      </Other>
+      <Other id="3">Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+                     J. Phys. Chem. B; 107; pp. 2897 (2003)
+      </Other>
+    </Publications>
+    <Notes>Sulfur set was fitted to perform calculations on bio-molecules.
+           The d-Orbitals were included because S-C bonds came out far
+	   too long and the SO_2 bond angle was completely wrong.The 
+	   actual compression radius of the d-Orbitals had a minor influence
+	   on the results. 
+    </Notes>
+  </Misc>
+</Documentation>
diff --git a/skfiles/S-S.skf b/skfiles/S-S.skf
new file mode 100644
index 0000000..41e3c30
--- /dev/null
+++ b/skfiles/S-S.skf
@@ -0,0 +1,655 @@
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+<Documentation>
+  <General>
+    <Identifier>S-S.skf</Identifier>
+    <Author>Thomas Niehaus (niehaus@phys.uni-paderborn.de)</Author>
+    <Creation>April 1998</Creation>
+    <Element1>S</Element1>
+    <Md5sum>eb3d816f3f94b96840b2ff6ec82364ab</Md5sum>
+    <Svn_Id>$Id: S-S.skf 5195 2016-03-21 16:07:59Z aradi $</Svn_Id>
+    <Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/auorg-1-1/S-S.skf $</Svn_URL>
+    <Compatibility>
+       <Partner Identifier="S-O.skf">
+    	   <Element1>S</Element1>
+    	   <Element2>O</Element2>
+           <Md5sum>08d0b2d874c17efa0c36e501a00826b5</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="O-S.skf">
+    	   <Element1>O</Element1>
+    	   <Element2>S</Element2>
+           <Md5sum>b9d20eeefc03432119fb43ed4a842ae6</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="S-N.skf">
+    	   <Element1>S</Element1>
+    	   <Element2>N</Element2>
+           <Md5sum>d20bf5688876eb79279b825fa188b7b4</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="N-S.skf">
+    	   <Element1>N</Element1>
+    	   <Element2>S</Element2>
+           <Md5sum>d33505d190fa3618505d1c273921a957</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="S-C.skf">
+    	   <Element1>S</Element1>
+    	   <Element2>C</Element2>
+           <Md5sum>42a668079b2c4e836f306feaae0a61a7</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="C-S.skf">
+    	   <Element1>C</Element1>
+    	   <Element2>S</Element2>
+           <Md5sum>7509e94aebc7bac312da7496a0889d6d</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="S-H.skf">
+    	   <Element1>S</Element1>
+    	   <Element2>H</Element2>
+           <Md5sum>50ad30730cb40b75770d48b229f94098</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+       <Partner Identifier="H-S.skf">
+    	   <Element1>H</Element1>
+    	   <Element2>S</Element2>
+           <Md5sum>50ad30730cb40b75770d48b229f94098</Md5sum>
+           <SvnLoc>trunk/skful/mio</SvnLoc> 
+       </Partner>
+    </Compatibility>
+  </General>
+  <SK_table>
+    <Code>twocnt</Code>
+    <Functional>pbe</Functional>
+    <Superposition>dense</Superposition>
+    <Basis atom="1">
+      <Shells>3s 3p 3d</Shells>
+      <Exponents>0.50 1.19 2.83 6.73 16.0</Exponents>
+      <Power>2</Power>
+      <Potential>2</Potential>
+      <Density>9.0</Density>
+      <Wavefunction>3.8 3.8 4.4</Wavefunction>
+    </Basis>
+    <Hubbard>td</Hubbard>
+  </SK_table>
+  <E_rep>
+    <Storage>spline </Storage>
+    <SCC>yes</SCC>
+    <Ab_initio>Gaussian B3LYP/6-31G*</Ab_initio>
+    <Fit_systems>S2O from 2.966 a.u.-3.766 a.u.; S2H2 from 3.766 a.u.-5.266 a.u.</Fit_systems>
+  </E_rep>
+  <Misc>
+    <Accuracy>For a test set of 28 molecules containing the elements S O N C H the RMS 
+              error in bondlengths was 0.033 ang. and 3.1 deg. in bond angles. Frequencies 
+              for 8 molecules showed a RMS error of 5.4 % wrt experiment. All files in this
+              sulfur set show a consistent overbinding of roughly 10
+              kcal/mole.
+    </Accuracy>
+    <Failures>Blank</Failures>
+    <Publications>
+      <Fit>Niehaus T.A.  Elstner M.  Frauenheim T.  Suhai S.;
+           J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+      </Fit>
+      <Other id="1">Daminelli G.  Widany J.  Di Carlo A.  Lugli P.;
+                     J. Chem. Phys.; 115; pp. 4919 (2001) 
+      </Other>
+      <Other id="2">Fabian J.  Diaz L.A.  Seifert G.  Niehaus T.A.;
+                     J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+      </Other>
+      <Other id="3">Joswig J.O.  Seifert G.  Niehaus T.A.  Springborg M.;
+                     J. Phys. Chem. B; 107; pp. 2897 (2003)
+      </Other>
+    </Publications>
+    <Notes>Sulfur set was fitted to perform calculations on bio-molecules.
+           The d-Orbitals were included because S-C bonds came out far
+	   too long and the SO_2 bond angle was completely wrong.The 
+	   actual compression radius of the d-Orbitals had a minor influence
+	   on the results. 
+    </Notes>
+  </Misc>
+</Documentation>