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
+ ${{ env.ARCHIVE_NAME }}-extras.tar.xz
+ body_path: RELEASE.md
diff --git a/CHANGELOG.md b/CHANGELOG.md
new file mode 100644
index 0000000..194c59e
--- /dev/null
+++ b/CHANGELOG.md
@@ -0,0 +1,5 @@
+# Changelog
+
+## mio-1-1
+
+First public release under CC-BY-SA license
diff --git a/LICENSE b/LICENSE
new file mode 100644
index 0000000..fd662a7
--- /dev/null
+++ b/LICENSE
@@ -0,0 +1,428 @@
+Attribution-ShareAlike 4.0 International
+
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diff --git a/README b/README
new file mode 100644
index 0000000..db40c33
--- /dev/null
+++ b/README
@@ -0,0 +1,84 @@
+=======
+mio-1-1
+=======
+
+(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
+All rights reserved
+
+This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
+International License. To view a copy of this license, consult the LICENSE file
+or visit http://creativecommons.org/licenses/by-sa/4.0/ .
+
+NOTE: The rights holder(s) for this work explicitly require that the attribution
+conditions of this license are enforced. Use in part or in whole of this data is
+permitted only under the condition that the scientific background of the
+Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
+required references are specified in this file and must be included in resulting works.
+
+
+SVN repository information:
+---------------------------
+$Id: README 3850 2011-09-16 13:15:26Z aradi $
+$URL: svn+ssh://svn/slako/tags/skful/mio-1-1/README $
+
+The set has been developed for organic molecules including O, N, C, H
+[PRB98], and S [JMS01]. Extensive test for molecules
+consisting of O N C and H can be found in [JCP05] and for the
+performance of S in [JMS01] and for the whole SONCH set in [JCTC06].
+
+The ONCH set works quite well for peptide structures and conformation
+energies [CP01], the geometries of H-bonded systems are well
+reproduced while bonding energies are slightly understimated [PSS00].
+
+Including dispersion energies, even stacked complexes like DNA base
+pairs are well treated [JCP01].
+
+Several publications appeared using phosphorus parameters (see
+[JCTC2008] and [JCTC2011] and references therein) showing good
+performance for geometrical properties but also severe drawbacks for
+energetic properties of small phosphorus compounds (mainly
+phosphates). The rising demand of the community lead us to publish
+phosphorus parameters even though we consider them on a developmental
+stage. Benchmark tests show good performance for geometrical
+properties (while special care is necessary for some bond types, see
+[JCTC2011]). Generally very poor results are found for nonisodesmic
+reactions. However, a test on phosphate hydrolysis reactions showed
+reasonable results. Specifically for DFTB3 proton affinities of
+phosphorus containing molecules are described with a mean unsigned
+error of only about 3 kcal/mol.
+
+
+Relevant Publications
+---------------------
+
+[PRB98] Phys. Rev. B 58 (1998) 7260
+[JMS01] J. Mol. Struc. (THEOCHEM) 541 (2001) 185
+[JCP05] J. Chem. Phys 122 (122) 114110
+[JCTC06] J. Chem. Theor. and Comput. 2006
+[JCP01] J. Chem. Phys. 114 (2001) 5149
+[CP01] Chem. Phys. 263 (2001) 203
+[PSS00] Phys. Stat. Sol. b 217 (2000) 357.
+[JCTC2011] Gaus,Cui,Elstner,J.Chem.TheoryComput.2011,7,931-948.
+[JCTC2008] Yang,Yu,York,Elstner,Cui,J.Chem.TheoryComput.2008,4,2067-2084.
+
+
+Required references
+-------------------
+O-N-C-H: [PRB98]
+S-*: [JMS01]
+P-*: [JCTC2011]
+
+Hyphenation of elements (A-B-C) means all possible combinations of SK files
+* stands for all available elements in this set
+
+DFTB3 parameters: (see [JCTC2011])
+P Udcalc -0.0702
+P Udfit -0.14
+
+Further notes:
+- LDA spin-polarization value applied for P, to be consistent with mio-0-1
+- epsilon_d shifted from 0.02 to 0.52H to avoid excessive d-orbital involvement
+- basis set coefficients defined as: 0.50,1.19,2.83,6.73,15.0 being the
+ same as for Sulfur except the last coefficient
+ (deviating from the geometric progression as usually used).
+
diff --git a/RELEASE.md b/RELEASE.md
new file mode 100644
index 0000000..a7db207
--- /dev/null
+++ b/RELEASE.md
@@ -0,0 +1,12 @@
+# Parameter set mio-1-1
+
+Density Functional Tight Binding (DFTB) parameter set for calculating biological and organic molecules using the self-consistent charges (SCC) model.
+
+Before applying this parameter set 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..fbf60fe
--- /dev/null
+++ b/extras/spinw.txt
@@ -0,0 +1,24 @@
+H:
+ -0.0717
+
+C:
+ -0.0306 -0.0251
+ -0.0251 -0.0227
+
+N:
+ -0.0332 -0.0275
+ -0.0275 -0.0255
+
+O:
+ -0.0352 -0.0296
+ -0.0296 -0.0278
+
+P:
+ -0.0206 -0.0161 0.0002
+ -0.0161 -0.0149 -0.0002
+ 0.0002 -0.0002 -2.6293
+
+S:
+ -0.0214 -0.0170 0.0001
+ -0.0170 -0.0155 -0.0001
+ 0.0001 -0.0001 -3.1592
diff --git a/extras/wfc.hsd b/extras/wfc.hsd
new file mode 100644
index 0000000..46b6291
--- /dev/null
+++ b/extras/wfc.hsd
@@ -0,0 +1,219 @@
+C = {
+ AtomicNumber = 6
+ Orbital = {
+ AngularMomentum = 0
+ Occupation = 2.000000
+ Cutoff = 5.0
+ Exponents = {
+ 5.000000000000000e-01 1.140000000000000e+00 2.620000000000000e+00
+ 6.000000000000000e+00
+ }
+ Coefficients = {
+ -5.171232639696000e-01 6.773263954720000e-02 -2.225281827092000e-03
+ 1.308444510734000e+01 -5.212739736338000e+00 7.538242674175000e-01
+ -1.215154761544000e+01 -9.329029568076001e+00 -2.006616061528000e-02
+ -7.500610238649000e+00 -4.778512145112000e+00 -6.236333225369000e+00
+ }
+ }
+ Orbital = {
+ AngularMomentum = 1
+ Occupation = 2.000000
+ Cutoff = 5.0
+ Exponents = {
+ 5.000000000000000e-01 1.140000000000000e+00 2.620000000000000e+00
+ 6.000000000000000e+00
+ }
+ Coefficients = {
+ -2.302004373076000e-02 2.865521221155000e-03 -8.868108742828000e-05
+ 3.228406687797000e-01 -1.994592260910000e-01 3.517324557778000e-02
+ 1.328563289838000e+01 -7.908233500176000e+00 6.945422441225000e+00
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+1.52 1.56 1.506353 -3.813456939713499 4.633784703801425 -3.512155274095782
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+1.6 1.64 1.229152 -3.138168025386304 3.823786012558571 -2.927134447532612
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+1.8 1.84 0.7325469999999999 -1.926200875153837 2.347636383842576 -1.830987624914636
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+1.92 1.96 0.532149 -1.43755907630563 1.752438568166148 -1.336541513134214
+1.96 2 0.477365 -1.303779390115382 1.592053586590042 -1.204845842636129
+2 2.04 0.427684 -1.182198363232832 1.447472085473707 -1.078450116321874
+2.04 2.08 0.382643 -1.071577156953281 1.318058071515082 -0.9657286920763758
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+2.72 2.76 0.045832 -0.1404628439173029 0.2835016964059717 -0.2826399618357535
+2.76 2.8 0.040649 -0.119139380021637 0.2495849009856816 -0.2775100111188646
+2.8 2.84 0.036265 -0.100504635996153 0.2162836996514179 -0.2635699936897886
+2.84 2.88 0.032574 -0.08446707599375052 0.1846553004086432 -0.2463350141219338
+2.88 2.92 0.029475 -0.07087706002884434 0.1550950987140111 -0.2667149498225669
+2.92 2.96 0.026871 -0.05974968389087176 0.1230893047353031 -0.1711801865876628
+2.96 3 0.024667 -0.05072420440766829 0.1025476823447835 -0.4079393038268865
+3 3.04 0.022776 -0.04447849847845466 0.05359496588555709 0.4748124018952362
+3.04 3.4 0.021113 -0.03791180167851295 0.1105724541129855 -0.1242057066353364
+3.4 4.3 0.016 -0.006590813456982203 -0.02356970905317782 -0.09209220073124012 0.2061755069509315 -0.1001089592255145
+
+
+ C-C.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ $Id: C-C.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/C-C.skf $
+
+
+ C
+ S
+ 7509e94aebc7bac312da7496a0889d6d
+ trunk/skful/mio
+
+
+ S
+ C
+ 42a668079b2c4e836f306feaae0a61a7
+ trunk/skful/mio
+
+
+ C
+ O
+ d36ad1b099e1aca1e55e4054a69cc72c
+ trunk/skful/mio
+
+
+ O
+ C
+ 760a97a980516a986b6398677fe888d6
+ trunk/skful/mio
+
+
+ C
+ N
+ e0424951137d354f2c7f8d01e63270fc
+ trunk/skful/mio
+
+
+ N
+ C
+ 28bd5841133356e62373b5487c1f25b0
+ trunk/skful/mio
+
+
+ C
+ H
+ 5e2e109a0b7eb08a36f6d774599a524b
+ trunk/skful/mio
+
+
+ H
+ C
+ 5e2e109a0b7eb08a36f6d774599a524b
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+ td
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ C2H2 from 1.7-2.38au, C2H4 from 2.38-2.7au,C2H6 from 2.7-5.7au
+
+
+ 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).
+
+ Blank
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/C-H.skf b/skfiles/C-H.skf
new file mode 100644
index 0000000..dcd4858
--- /dev/null
+++ b/skfiles/C-H.skf
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+
+ C-H.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ C
+ H
+ 5e2e109a0b7eb08a36f6d774599a524b
+ $Id: C-H.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/C-H.skf $
+
+
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ trunk/skful/mio
+
+
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.5
+ 3.0
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ CH4
+
+
+
+ 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).
+
+
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/C-N.skf b/skfiles/C-N.skf
new file mode 100644
index 0000000..8884cb2
--- /dev/null
+++ b/skfiles/C-N.skf
@@ -0,0 +1,644 @@
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+5*0.0 4.891170107639e-06 1.841637065682e-06 0.0 -1.160993757142e-05 2.026653500291e-05 5*0.0 4.779361067731e-06 -4.417942004442e-06 0.0 2.901576543971e-05 -3.211608313452e-05
+5*0.0 4.465947619027e-06 1.847302543748e-06 0.0 -1.178049591984e-05 1.998986264387e-05 5*0.0 5.530991845368e-06 -4.398831577942e-06 0.0 2.913448306597e-05 -3.150217206906e-05
+5*0.0 4.045791791339e-06 1.852103454189e-06 0.0 -1.194384974947e-05 1.970754827227e-05 5*0.0 6.268147798989e-06 -4.378314429373e-06 0.0 2.923998729117e-05 -3.088296592035e-05
+5*0.0 3.630721695835e-06 1.856055028646e-06 0.0 -1.210006464147e-05 1.941977904438e-05 5*0.0 6.990808642557e-06 -4.356427746973e-06 0.0 2.933246895617e-05 -3.025877794407e-05
+5*0.0 3.220758318977e-06 1.859172421045e-06 0.0 -1.224920648525e-05 1.912674090792e-05 5*0.0 7.698960644699e-06 -4.333208457564e-06 0.0 2.941212075881e-05 -2.962991781084e-05
+5*0.0 2.815924263786e-06 1.861470713717e-06 0.0 -1.239134152285e-05 1.882861848798e-05 5*0.0 8.392596525597e-06 -4.308693216268e-06 0.0 2.947913712885e-05 -2.899669154118e-05
+5*0.0 2.416243487290e-06 1.862964909184e-06 0.0 -1.252653640456e-05 1.852559508634e-05 5*0.0 9.071715349542e-06 -4.282918396540e-06 0.0 2.953371410393e-05 -2.835940144355e-05
+5*0.0 2.021741035776e-06 1.863669942275e-06 0.0 -1.265485825087e-05 1.821785267124e-05 5*0.0 9.736322413532e-06 -4.255920080548e-06 0.0 2.957604920654e-05 -2.771834605540e-05
+5*0.0 1.632442804579e-06 1.863600681152e-06 0.0 -1.277637469987e-05 1.790557185054e-05 5*0.0 1.038642913226e-05 -4.227734049877e-06 0.0 2.960634132230e-05 -2.707382008716e-05
+5*0.0 1.248375306890e-06 1.862771926286e-06 0.0 -1.289115393312e-05 1.758893186211e-05 5*0.0 1.102205291982e-05 -4.198395776586e-06 0.0 2.962479057945e-05 -2.642611436935e-05
+5*0.0 8.695654632916e-07 1.861198422939e-06 0.0 -1.299926474236e-05 1.726811051388e-05 5*0.0 1.164321706853e-05 -4.167940414591e-06 0.0 2.963159822984e-05 -2.577551580250e-05
+5*0.0 4.960403986989e-07 1.858894839892e-06 0.0 -1.310077652776e-05 1.694328418916e-05 5*0.0 1.224995062505e-05 -4.136402791399e-06 0.0 2.962696653148e-05 -2.512230731012e-05
+5*0.0 1.278272555577e-07 1.855875796824e-06 0.0 -1.319575933687e-05 1.661462782472e-05 5*0.0 1.284228826419e-05 -4.103817400179e-06 0.0 2.961109863260e-05 -2.446676779455e-05
+5*0.0 -2.350469820994e-07 1.852155849097e-06 0.0 -1.328428388783e-05 1.628231488114e-05 5*0.0 1.342027016073e-05 -4.070218392171e-06 0.0 2.958419845752e-05 -2.380917209566e-05
+5*0.0 -5.925556508040e-07 1.847749486873e-06 0.0 -1.336642157476e-05 1.594651729231e-05 5*0.0 1.398394185934e-05 -4.035639569444e-06 0.0 2.954647059423e-05 -2.314979095247e-05
+5*0.0 -9.446725725803e-07 1.842671153659e-06 0.0 -1.344224449681e-05 1.560740547967e-05 5*0.0 1.453335414310e-05 -4.000114377981e-06 0.0 2.949812018385e-05 -2.248889096753e-05
+5*0.0 -1.291372177611e-06 1.836935217870e-06 0.0 -1.351182544582e-05 1.526514828633e-05 5*0.0 1.506856290059e-05 -3.963675901109e-06 0.0 2.943935281197e-05 -2.182673457408e-05
+5*0.0 -1.632629649502e-06 1.830555990843e-06 0.0 -1.357523792349e-05 1.491991297408e-05 5*0.0 1.558962899208e-05 -3.926356853259e-06 0.0 2.937037440202e-05 -2.116358000603e-05
+5*0.0 -1.968421044151e-06 1.823547721195e-06 0.0 -1.363255613886e-05 1.457186519070e-05 5*0.0 1.609661811475e-05 -3.888189574060e-06 0.0 2.929139111059e-05 -2.049968127055e-05
+5*0.0 -2.298723402380e-06 1.815924593832e-06 0.0 -1.368385500790e-05 1.422116894265e-05 5*0.0 1.658960066738e-05 -3.849206022760e-06 0.0 2.920260922488e-05 -1.983528812338e-05
+Spline
+47 4.2
+2.813730278950125 4.615141789326417 0.001737132463214941
+1.2 1.24 3.452742 -9.710196888592517 13.66093750000003 4.068367870323879
+1.24 1.28 3.086452 -8.597793722814959 14.1491416444389 -20.34183935161963
+1.28 1.32 2.763877 -7.563503220147621 11.70812092224454 -11.38851046384847
+1.32 1.36 2.479341 -6.68151839659453 10.34149966658272 -11.63536879297831
+1.36 1.4 2.227882 -5.910048193474207 8.945255411425324 -9.648139364272151
+1.4 1.44 2.005175 -5.240738829508691 7.787478687712671 -8.490823749883013
+1.44 1.48 1.807462 -4.658496488491116 6.768579837726708 -7.294815636215873
+1.48 1.52 1.631485 -4.152025216526814 5.893201961380803 -6.298663705261704
+1.52 1.56 1.47443 -3.710802645401606 5.137362316749398 -5.416779542727482
+1.56 1.6 1.333871 -3.325814201866745 4.487348771622099 -4.627968123835868
+1.6 1.64 1.207722 -2.98904054713139 3.931992596761795 -3.977597961932285
+1.64 1.68 1.094197 -2.693573609607722 3.454680841329923 -3.383515028423461
+1.68 1.72 0.9917649999999999 -2.433440014437761 3.048659037919107 -2.89459192437397
+1.72 1.76 0.89912 -2.203441332641227 2.701308006994231 -2.45999227408889
+1.76 1.8 0.815147 -1.999144654997315 2.406108934103564 -2.109188979265536
+1.8 1.84 0.738896 -1.816780047369504 2.153006256591699 -1.790751808851158
+1.84 1.88 0.669555 -1.653135155524654 1.93811603952956 -1.540303785335304
+1.88 1.92 0.606432 -1.505479330531899 1.753279585289324 -1.329283049794757
+1.92 1.96 0.548933 -1.371597522347768 1.593765619313953 -1.142564015495174
+1.96 2 0.4965459999999999 -1.249580580077029 1.456657937454532 -1.006710888218288
+2 2.04 0.448829 -1.137880157344114 1.335852630868337 -0.8774674316381063
+2.04 2.08 0.4053949999999999 -1.03522379054651 1.230556539071765 -0.7959193852234252
+2.08 2.12 0.365904 -0.9405996804698407 1.135046212844953 -0.7044800274733136
+2.12 2.16 0.330051 -0.8531774875741163 1.050508609548156 -0.6517855048802427
+2.16 2.2 0.297563 -0.7722653692336888 0.9722943489625265 -0.5946279530078457
+2.2 2.24 0.26819 -0.6973360354911243 0.900938994601585 -0.5634526830863087
+2.24 2.28 0.241702 -0.6279654888018118 0.8333246726312279 -0.526561314652075
+2.28 2.32 0.217883 -0.5638270093016441 0.7701373148729795 -0.5021770582963616
+2.32 2.36 0.19653 -0.5046264739916283 0.7098760678774161 -0.4803554521677084
+2.36 2.4 0.17745 -0.4501420947318399 0.652233413617291 -0.4670261330322034
+2.4 2.44 0.160458 -0.4002051470810112 0.5961902776534266 -0.4327900157032379
+2.44 2.48 0.145376 -0.3545873169441126 0.544255475769038 -0.4424388041553101
+2.48 2.52 0.132035 -0.313170585142535 0.4911628192704007 -0.3912047676757186
+2.52 2.56 0.120269 -0.2757553424857463 0.4442182471493145 -0.4146171251411628
+2.56 2.6 0.109923 -0.2422080449144787 0.3944641921323749 -0.3565767317601231
+2.6 2.64 0.100843 -0.2123624778563373 0.3516749843211601 -0.3622009478181334
+2.64 2.68 0.092888 -0.1859670436601715 0.308210870582984 -0.335244476967311
+2.68 2.72 0.085921 -0.1629193475029759 0.2679815333469067 -0.3124461443124854
+2.72 2.76 0.07981300000000001 -0.1429805663279233 0.2304879960294084 -0.2899709457839551
+2.76 2.8 0.07444400000000001 -0.1259333871853337 0.1956914825353341 -0.2620450725498433
+2.8 2.84 0.069703 -0.1115358849307462 0.1642460738293529 -0.2399737640172928
+2.84 2.88 0.06548900000000001 -0.09954807309168101 0.1354492221472778 -0.2155598713813362
+2.88 2.92 0.06171 -0.08974682270252919 0.1095820375815174 -0.2102867504571548
+2.92 2.96 0.058282 -0.08198963609820215 0.08434762752665878 -0.06829312679007485
+2.96 3 0.055133 -0.07556963290466179 0.07615245231184979 -0.5009157423824446
+3 3.48 0.05220000000000001 -0.07188183228314954 0.01604256322595639 0.005489302378575448
+3.48 4.2 0.022 -0.05268676578216006 0.02394715865110504 -0.07939973678430168 0.2372821013439847 -0.1582020466867453
+
+
+ C-N.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ C
+ N
+ e0424951137d354f2c7f8d01e63270fc
+ $Id: C-N.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/C-N.skf $
+
+
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ trunk/skful/mio
+
+
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ CH3NH2, CH2NH, CHN
+
+
+
+ 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).
+
+ Blank
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/C-O.skf b/skfiles/C-O.skf
new file mode 100644
index 0000000..8d0ff56
--- /dev/null
+++ b/skfiles/C-O.skf
@@ -0,0 +1,644 @@
+0.02, 500,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
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+5*0.0 -5.639119643293e-06 2.469037314902e-06 0.0 -2.040665993024e-05 1.305285111515e-05 5*0.0 2.788442776263e-05 -5.295850563884e-06 0.0 4.122421855132e-05 -1.293521407514e-05
+5*0.0 -6.046850615149e-06 2.453017391339e-06 0.0 -2.038352215343e-05 1.265799168314e-05 5*0.0 2.848245640799e-05 -5.231340160511e-06 0.0 4.094745821235e-05 -1.233281040257e-05
+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
+1.28 1.32 2.584769 -6.795838304493076 8.033536950296526 -4.720733449241128
+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
+1.88 1.92 0.487073 -1.395966229827625 2.002111479593689 -1.714518347575959
+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
+2.04 2.08 0.308311 -0.8766945789898438 1.285398244559213 -1.153969245327123
+2.08 2.12 0.275226 -0.7794017718026769 1.146921935119958 -1.06256600132579
+2.12 2.16 0.245817 -0.692748333799444 1.019414014960863 -0.9395167493687286
+2.16 2.2 0.219678 -0.6157048929995448 0.9066720050366157 -0.8512420011996658
+2.2 2.24 0.196446 -0.5472570942023738 0.8045229648926557 -0.764890245832555
+2.24 2.28 0.175794 -0.4865667301909576 0.712736135392749 -0.6673220154728888
+2.28 2.32 0.157429 -0.432750985033808 0.6326574935360032 -0.6126966922701338
+2.32 2.36 0.141092 -0.3850793296738244 0.5591338904635871 -0.5225162154492337
+2.36 2.4 0.12655 -0.3428566962708937 0.496431944609679 -0.4847384459330986
+2.4 2.44 0.113599 -0.3054688852425982 0.4382633310977071 -0.3979050008188125
+2.44 2.48 0.102056 -0.2723177627587119 0.3905147309994496 -0.3767665507910639
+2.48 2.52 0.091764 -0.2428850637225531 0.3453027449045218 -0.3137787960172247
+2.52 2.56 0.082581 -0.2167669823510739 0.3076492893824548 -0.2743682651399619
+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
+
+
+ C-O.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ C
+ O
+ d36ad1b099e1aca1e55e4054a69cc72c
+ $Id: C-O.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/C-O.skf $
+
+
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ trunk/skful/mio
+
+
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 9.0
+ 2.3 2.3
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ CH3OH, CH2O
+
+
+
+ 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).
+
+ Blank
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/C-P.skf b/skfiles/C-P.skf
new file mode 100644
index 0000000..79bb9e4
--- /dev/null
+++ b/skfiles/C-P.skf
@@ -0,0 +1,809 @@
+0.02, 619
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+3*0.0 4.356233065033e-02 3.780845469003e-02 -3.748038608649e-02 -2.810196183470e-02 3.288835625776e-03 3.048811970805e-01 -5.674659080149e-01 3*0.0 -3.109514607864e-02 -2.694262395644e-02 7.700198627717e-01 7.700653634934e-01 6.337197233794e-05 -3.149863890395e-02 8.710846519027e-01
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+3.6522 3.7132 0.017124 -0.03098687365791578 0.05467742386135659 -0.06280438034570215
+3.7132 3.7742 0.015423 -0.02501731324462935 0.04318422225809311 -0.0556539230154686
+3.7742 3.8352 0.014045 -0.02037010287176368 0.03299955434626237 -0.04500406000881087
+3.8352 3.8962 0.012915 -0.01684653756339802 0.02476381136464998 -0.04188610817902656
+3.8962 3.9572 0.01197 -0.0142929272025132 0.01709865356788813 -0.02976253771375954
+3.9572 4.0182 0.011155 -0.01253913067572955 0.01165210916627014 -0.01969560002019329
+4.0182 4.04 0.010429 -0.01133743534047 0.008047814362574747 -0.06453068574401651
+4.04 4.08 0.010185 -0.0110785533235407 0.003827507514916102 0.0002831393400460151
+4.08 4.12 0.009748 -0.01077099365351519 0.003861484235721624 -0.02091607244602715
+4.12 4.16 0.009322 -0.0105624720623984 0.001351555542198363 -0.01036884955597568
+4.16 4.2 0.008900999999999999 -0.01050411809689121 0.0001072935954812799 -0.01573352933001257
+4.2 4.24 0.00848 -0.01057105555003677 -0.00178072992412023 -0.004822033123997819
+4.24 4.28 0.008054 -0.01073665970296158 -0.002359373898999969 -0.01185333817401478
+4.28 4.32 0.00762 -0.01098230563811685 -0.003781774479881743 0.005360385820076252
+4.32 4.36 0.007175 -0.01125911774457102 -0.003138528181472592 -0.00958820510628914
+4.36 4.4 0.006719 -0.01155622338359901 -0.00428911279422729 0.001742434605076222
+4.4 4.44 0.00625 -0.01189098872103283 -0.004080020641618143 0.002618466685970154
+4.44 4.48 0.005768 -0.01220482173226963 -0.003765804639301725 0.00340869865107179
+4.48 4.52 0.005274 -0.01248972434988862 -0.003356760801173109 0.014996738709545
+4.52 4.56 0.00477 -0.01268628086817665 -0.001557152156027748 -0.0008956534888928241
+4.56 4.6 0.00426 -0.01281515217740556 -0.001664630574694887 0.01983587524585629
+4.6 4.64 0.003746 -0.01285311042220104 0.0007156744548078693 0.01530215250545393
+4.64 4.68 0.003234 -0.01272240613379023 0.002551932755462343 0.01270551473233918
+4.68 4.72 0.00273 -0.01245726504263801 0.004076594523343045 0.02762578856518863
+4.72 4.76 0.00224 -0.01199853369565766 0.007391689151165684 0.0174163310069068
+4.76 4.8 0.001773 -0.01132360017473126 0.009481648871994501 0.02770888740717782
+4.8 4.84 0.001337 -0.01043206560541724 0.01280671536085584 0.02799811936438283
+4.84 4.88 0.000942 -0.009273137403599734 0.01616648968458179 0.03217363513529339
+4.88 4.92 0.000599 -0.007825384780183782 0.020027325900817 0.04643234009444142
+4.92 4.96 0.000321 -0.006000323475665101 0.02559920671214997 0.000847004486940969
+4.96 5 0.000122 -0.003948321317155785 0.02570084725058289 0.1376796419577943
+5 5.02 1.4e-05 -0.001231391255711739 0.04222240428551821 -0.7826420749965887
+5.02 5.2 0 -0.000481665574286913 -0.004736120214276112 0.1681326654762516 -1.099250601852597 2.188593927593365
+
+
+ C-P.skf
+ Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu)
+ August 2010
+ C
+ P
+ d1af2e682fedbee74b9e9aeabb28bf3b
+ $Id$
+ $URL$
+
+
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ trunk/skful/mio
+
+
+ P
+ 65db539c29df07cf0111bb857396f319
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ PCH,HPCH2,H2PCH3
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/C-S.skf b/skfiles/C-S.skf
new file mode 100644
index 0000000..11e97ca
--- /dev/null
+++ b/skfiles/C-S.skf
@@ -0,0 +1,635 @@
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+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
+
+
+ C-S.skf
+ Thomas Niehaus (niehaus@phys.uni-paderborn.de)
+ April 1998
+ C
+ S
+ 7509e94aebc7bac312da7496a0889d6d
+ $Id: C-S.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/C-S.skf $
+
+
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ trunk/skful/mio
+
+
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ S(CH_3)_2,S_2C
+
+
+ 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.
+
+
+ Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+ J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+
+ Daminelli G., Widany J., Di Carlo A., Lugli P.;
+ J. Chem. Phys.; 115; pp. 4919 (2001)
+
+ Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+ J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+
+ Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+ J. Phys. Chem. B; 107; pp. 2897 (2003)
+
+
+ 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.
+
+
+
diff --git a/skfiles/H-C.skf b/skfiles/H-C.skf
new file mode 100644
index 0000000..f1b1bb2
--- /dev/null
+++ b/skfiles/H-C.skf
@@ -0,0 +1,631 @@
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+8*0.0 -7.187335601791e-06 2.323137150081e-05 8*0.0 5.048919638699e-05 -6.020299938417e-05
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+8*0.0 -7.991412560826e-06 2.300952186361e-05 8*0.0 5.175513510501e-05 -5.884327608425e-05
+8*0.0 -8.381180243989e-06 2.288622366000e-05 8*0.0 5.234770466936e-05 -5.814279549095e-05
+8*0.0 -8.762816920584e-06 2.275492190728e-05 8*0.0 5.291363275313e-05 -5.742914678702e-05
+8*0.0 -9.136679046813e-06 2.261617880254e-05 8*0.0 5.345314595331e-05 -5.670276048480e-05
+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
+
+
+ C-H.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ H
+ C
+ 5e2e109a0b7eb08a36f6d774599a524b
+ $Id: C-H.skf 2131 2006-11-10 12:15:26Z niehaus $
+ $URL: svn+ssh://svn/slako/trunk/skful/mio/C-H.skf $
+
+
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ trunk/skful/mio
+
+
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.5
+ 3.0
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ CH4
+
+
+
+ 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).
+
+
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/H-H.skf b/skfiles/H-H.skf
new file mode 100644
index 0000000..3ec7c82
--- /dev/null
+++ b/skfiles/H-H.skf
@@ -0,0 +1,646 @@
+0.02, 500,1
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+1.008, 19*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+9*0.0 -5.348426535534e-01 9*0.0 9.609295066913e-01
+9*0.0 -5.307191496196e-01 9*0.0 9.570732885608e-01
+9*0.0 -5.265259134681e-01 9*0.0 9.530560381230e-01
+9*0.0 -5.222704517130e-01 9*0.0 9.488810568721e-01
+9*0.0 -5.179598017884e-01 9*0.0 9.445517090164e-01
+9*0.0 -5.136005487776e-01 9*0.0 9.400714156899e-01
+9*0.0 -5.091988519190e-01 9*0.0 9.354436493849e-01
+9*0.0 -5.047604778944e-01 9*0.0 9.306719285956e-01
+9*0.0 -5.002907936205e-01 9*0.0 9.257598126665e-01
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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
+
+
+ H-H.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ $Id: H-H.skf 2131 2006-11-10 12:15:26Z niehaus $
+ $URL: svn+ssh://svn/slako/trunk/skful/mio/H-H.skf $
+
+
+ S
+ H
+ 50ad30730cb40b75770d48b229f94098
+ trunk/skful/mio
+
+
+ H
+ S
+ 50ad30730cb40b75770d48b229f94098
+ trunk/skful/mio
+
+
+ O
+ H
+ 38707214cbb1ec7e75890bcba6a969bf
+ trunk/skful/mio
+
+
+ H
+ O
+ 38707214cbb1ec7e75890bcba6a969bf
+ trunk/skful/mio
+
+
+ N
+ H
+ 80cf79bc146a95b23476f1e6721968e8
+ trunk/skful/mio
+
+
+ H
+ N
+ 80cf79bc146a95b23476f1e6721968e8
+ trunk/skful/mio
+
+
+ C
+ H
+ 5e2e109a0b7eb08a36f6d774599a524b
+ trunk/skful/mio
+
+
+ H
+ C
+ 5e2e109a0b7eb08a36f6d774599a524b
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.50
+ 3.0
+
+ td
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ H2 from 1.04-1.84au
+
+
+ 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).
+
+ Blank
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/H-N.skf b/skfiles/H-N.skf
new file mode 100644
index 0000000..438143e
--- /dev/null
+++ b/skfiles/H-N.skf
@@ -0,0 +1,660 @@
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+2.92 2.96 0.014005 -0.01449664656388852 -0.01241623489378975 -0.004190025224917127
+2.96 3 0.013405 -0.01551005747647131 -0.01291903792077981 0.01676187081407315
+3 3.04 0.012765 -0.01646312353022614 -0.01090761342309103 -0.0003574580313694921
+3.04 3.08 0.012089 -0.017337448402624 -0.01095050838685536 0.015917961311384
+3.08 3.12 0.011379 -0.01813708285927778 -0.009040353029489284 0.01481061278585725
+3.12 3.16 0.01064 -0.01878922016026481 -0.007263079495186411 0.01858958754516998
+3.16 3.2 0.009878 -0.01928103649966291 -0.005032328989766011 0.02020603703349177
+3.2 3.24 0.0091 -0.01958663384108343 -0.002607604545746997 0.009961264320811706
+3.24 3.28 0.008312999999999999 -0.01974742813600329 -0.001412252827249591 0.03369890568318838
+3.28 3.32 0.007523 -0.01969865361490396 0.002631615854732973 0.01149311294666419
+3.32 3.36 0.00674 -0.01943295740438133 0.004010789408332677 0.02970364253001686
+3.36 3.4 0.005971 -0.01896951676757064 0.007575226511934704 0.01031731693328949
+3.4 3.44 0.005225 -0.01831397552533607 0.008813304543929444 0.02277708973682119
+3.44 3.48 0.004508 -0.01749958113108497 0.01154655531234799 0.02357432411941612
+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
+
+
+ N-H.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ H
+ N
+ 80cf79bc146a95b23476f1e6721968e8
+ $Id: N-H.skf 2131 2006-11-10 12:15:26Z niehaus $
+ $URL: svn+ssh://svn/slako/trunk/skful/mio/N-H.skf $
+
+
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ trunk/skful/mio
+
+
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.5
+ 3.0
+
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ NH3
+
+
+
+ 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).
+
+
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/H-O.skf b/skfiles/H-O.skf
new file mode 100644
index 0000000..9053282
--- /dev/null
+++ b/skfiles/H-O.skf
@@ -0,0 +1,621 @@
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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
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+1.824182 1.874182 0.03693 -0.169471614294165 0.3294464271498748 -0.3442828253314231
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+2.074182 2.124182 0.010462 -0.05759078922839155 0.143236620576862 -0.1644167201806904
+2.124182 2.174182 0.00792 -0.04450025257206057 0.1185741125497585 -0.1393812221708699
+2.174182 2.224182 0.005974 -0.03368820048336619 0.09766692922412794 -0.1180583911361239
+2.224182 2.274182 0.004519 -0.02480694549447435 0.07995817055370942 -0.09238521328440716
+2.274182 2.324182 0.003467 -0.01750401753873643 0.06610038856104827 -0.08040075572641249
+2.324182 2.374182 0.002747 -0.01149698435057971 0.05404027520208644 -0.07401176380985178
+2.374182 2.424182 0.002298 -0.006648045058944969 0.04293851063060872 -0.0635521890341815
+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
+
+
+ O-H.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ H
+ O
+ 38707214cbb1ec7e75890bcba6a969bf
+ $Id: O-H.skf 2131 2006-11-10 12:15:26Z niehaus $
+ $URL: svn+ssh://svn/slako/trunk/skful/mio/O-H.skf $
+
+
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ trunk/skful/mio
+
+
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.5
+ 3.0
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 11.0
+ 2.3 2.3
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ OH2
+
+
+
+ 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).
+
+
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/H-P.skf b/skfiles/H-P.skf
new file mode 100644
index 0000000..31ee356
--- /dev/null
+++ b/skfiles/H-P.skf
@@ -0,0 +1,741 @@
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+2.4 2.44 0.030211 -0.1385603988421283 0.2274032155129837 -0.1785811114943022
+2.44 2.48 0.025021 -0.1212253309362622 0.2059734821336674 -0.1647552181777856
+2.48 2.52 0.020491 -0.1055382774128222 0.1862028559523331 -0.1467730157943919
+2.52 2.56 0.016558 -0.09134655941244861 0.1685900940570061 -0.123152718644714
+2.56 2.6 0.013166 -0.07845048493738274 0.1538117678196404 -0.1418661096267682
+2.6 2.64 0.010265 -0.06682650083802 0.1367878346644282 -0.09063284284817402
+2.64 2.68 0.007805 -0.05631851171053696 0.1259118935226473 -0.1206025189805575
+2.68 2.72 0.005746 -0.04682445231983185 0.1114395912449804 -0.08320708122958682
+2.72 2.76 0.004046 -0.03830867901013543 0.1014547414974299 -0.09344415610130315
+2.76 2.8 0.00267 -0.03064083163962736 0.09024144276527368 -0.07426629436473059
+2.8 2.84 0.001584 -0.02377799443135617 0.081329487441506 -0.1251156664400341
+2.84 2.88 0.000755 -0.01787219063494785 0.0663156074687019 0.1059789601248634
+2.88 2.92 0.000153 -0.01205824302885235 0.07903308268368552 -0.7363001740594172
+2.92 3.2 -0.00025 -0.009269837249642709 -0.009322938203444627 0.9231997833841964 -4.345063011611334 5.820666731152927
+
+
+ H-P.skf
+ Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu)
+ August 2010
+ H
+ P
+ 32ce800b317b556c57c70a48513fce84
+ $Id$
+ $URL$
+
+
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ trunk/skful/mio
+
+
+ P
+ 65db539c29df07cf0111bb857396f319
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.5
+ 3.0
+
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ PH3
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/H-S.skf b/skfiles/H-S.skf
new file mode 100644
index 0000000..bbf39bc
--- /dev/null
+++ b/skfiles/H-S.skf
@@ -0,0 +1,625 @@
+0.02, 500,
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+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
+
+
+ S-H.skf
+ Thomas Niehaus (niehaus@phys.uni-paderborn.de)
+ April 1998
+ H
+ S
+ 50ad30730cb40b75770d48b229f94098
+ $Id: S-H.skf 2131 2006-11-10 12:15:26Z niehaus $
+ $URL: svn+ssh://svn/slako/trunk/skful/mio/S-H.skf $
+
+
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ trunk/skful/mio
+
+
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.5
+ 3.0
+
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ SH_2
+
+
+ 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.
+
+
+ Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+ J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+
+ Daminelli G., Widany J., Di Carlo A., Lugli P.;
+ J. Chem. Phys.; 115; pp. 4919 (2001)
+
+ Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+ J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+
+ Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+ J. Phys. Chem. B; 107; pp. 2897 (2003)
+
+
+ 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.
+
+
+
diff --git a/skfiles/N-C.skf b/skfiles/N-C.skf
new file mode 100644
index 0000000..f26de55
--- /dev/null
+++ b/skfiles/N-C.skf
@@ -0,0 +1,644 @@
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+2.64 2.68 0.092888 -0.1859670436601715 0.308210870582984 -0.335244476967311
+2.68 2.72 0.085921 -0.1629193475029759 0.2679815333469067 -0.3124461443124854
+2.72 2.76 0.07981300000000001 -0.1429805663279233 0.2304879960294084 -0.2899709457839551
+2.76 2.8 0.07444400000000001 -0.1259333871853337 0.1956914825353341 -0.2620450725498433
+2.8 2.84 0.069703 -0.1115358849307462 0.1642460738293529 -0.2399737640172928
+2.84 2.88 0.06548900000000001 -0.09954807309168101 0.1354492221472778 -0.2155598713813362
+2.88 2.92 0.06171 -0.08974682270252919 0.1095820375815174 -0.2102867504571548
+2.92 2.96 0.058282 -0.08198963609820215 0.08434762752665878 -0.06829312679007485
+2.96 3 0.055133 -0.07556963290466179 0.07615245231184979 -0.5009157423824446
+3 3.48 0.05220000000000001 -0.07188183228314954 0.01604256322595639 0.005489302378575448
+3.48 4.2 0.022 -0.05268676578216006 0.02394715865110504 -0.07939973678430168 0.2372821013439847 -0.1582020466867453
+
+
+ N-C.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ N
+ C
+ 28bd5841133356e62373b5487c1f25b0
+ $Id: N-C.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/N-C.skf $
+
+
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ trunk/skful/mio
+
+
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ CH3NH2, CH2NH, CHN
+
+
+
+ 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).
+
+
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/N-H.skf b/skfiles/N-H.skf
new file mode 100644
index 0000000..7108ccd
--- /dev/null
+++ b/skfiles/N-H.skf
@@ -0,0 +1,660 @@
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+Spline
+63 3.96
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+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
+
+
+ N-H.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ N
+ H
+ 80cf79bc146a95b23476f1e6721968e8
+ $Id: N-H.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/N-H.skf $
+
+
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ trunk/skful/mio
+
+
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.5
+ 3.0
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ NH3
+
+
+
+ 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).
+
+
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/N-N.skf b/skfiles/N-N.skf
new file mode 100644
index 0000000..63530c3
--- /dev/null
+++ b/skfiles/N-N.skf
@@ -0,0 +1,674 @@
+0.02, 500,2
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+5*0.0 -7.577971947375e-06 1.389929787961e-06 0.0 -1.879910447231e-05 1.006103164540e-05 5*0.0 1.863474959322e-05 -2.354510798493e-06 0.0 3.015697922104e-05 -1.094248521753e-05
+5*0.0 -7.749229491933e-06 1.372488174928e-06 0.0 -1.869137829591e-05 9.569710868177e-06 5*0.0 1.879436037246e-05 -2.313913764142e-06 0.0 2.987293341317e-05 -1.025766541627e-05
+Spline
+47 4.2
+1.699369911669323 3.444972807149358 -0.7901335292428873
+1.2 1.24 3.288365 -6.930877685382947 5.889062500000051 0.7594908643424152
+1.24 1.28 3.020601 -6.456107129234099 5.980201403721141 -3.797454321711713
+1.28 1.32 2.771682 -5.995918797680623 5.524506885115735 -2.413423577504556
+1.32 1.36 2.54053 -5.565542680043387 5.234896055815188 -2.626976368261951
+1.36 1.4 2.326116 -5.159360482145829 4.919658891623754 -2.438045949460558
+1.4 1.44 2.127457 -4.77749039137334 4.627093377688488 -2.323964833876052
+1.44 1.48 1.943612 -4.418477952360866 4.348217597623361 -2.234844715038836
+1.48 1.52 1.773687 -4.081347799183184 4.080036231818701 -2.111656305974628
+1.52 1.56 1.616826 -3.765080850906365 3.826637475101745 -2.021655061065499
+1.56 1.6 1.472216 -3.46865379719134 3.584038867773885 -1.926723449758111
+1.6 1.64 1.339081 -3.191178960328267 3.352832053802912 -1.818326139913
+1.64 1.68 1.216682 -2.931680361495618 3.134632917013353 -1.737471990570799
+1.68 1.72 1.104319 -2.68924959368929 2.926136278144857 -1.653660897814371
+1.72 1.76 1.001325 -2.46309626374721 2.727696970407132 -1.554134418170552
+1.76 1.8 0.907066 -2.252340351321858 2.541200840226665 -1.489176429505181
+1.8 1.84 0.820943 -2.056192330965349 2.362499668686044 -1.395409863806536
+1.84 1.88 0.742386 -1.873890324816737 2.195050485029259 -1.33543411527515
+1.88 1.92 0.670857 -1.704696369767718 2.034798391196242 -1.247228675080942
+1.92 1.96 0.6058450000000001 -1.547899196112407 1.885130950186529 -1.191276184408703
+1.96 2 0.546869 -1.402806845782646 1.742177808057484 -1.112666587283439
+2 2.04 0.493473 -1.268773420757008 1.608657817583472 -1.061182466456054
+2.04 2.08 0.445228 -1.145174471189319 1.481315921608745 -0.9863535468942041
+2.08 2.12 0.401728 -1.031403694485711 1.36295349598144 -0.9309033459654364
+2.12 2.16 0.362593 -0.9268357508678303 1.251245094465588 -0.8837830692451579
+2.16 2.2 0.327465 -0.83097830204296 1.145191126156169 -0.8152143770541033
+2.2 2.24 0.296006 -0.7432760409603261 1.047365400909676 -0.7772344225376326
+2.24 2.28 0.267901 -0.6632175341157325 0.9540972702051604 -0.7164729327997645
+2.28 2.32 0.242853 -0.5903288225767592 0.8681205182691896 -0.669373846255033
+2.32 2.36 0.220586 -0.5240921755772482 0.7877956567185855 -0.6372816821844535
+2.36 2.4 0.200842 -0.4641274751142467 0.7113218548564511 -0.5783744250065517
+2.4 2.44 0.183378 -0.409997923965762 0.6419169238556648 -0.5492206177902317
+2.44 2.48 0.16797 -0.3612808290227019 0.5760104497208369 -0.5059931038323625
+2.48 2.52 0.154408 -0.3176287599434303 0.5152912772609534 -0.4580569668793888
+2.52 2.56 0.142498 -0.278604131203575 0.4603244412354267 -0.4430290286511596
+2.56 2.6 0.132062 -0.2439047152422664 0.4071609577972874 -0.3948269185157497
+2.6 2.64 0.122932 -0.213227007827359 0.3597817275753974 -0.3682882972854186
+2.64 2.68 0.114955 -0.1862122534482972 0.3155871319011472 -0.3351448923428144
+2.68 2.72 0.10799 -0.1625739783794509 0.2753697448200094 -0.3067571333433938
+2.72 2.76 0.101908 -0.1420168330338984 0.2385588888188021 -0.2815765742843506
+2.76 2.8 0.096591 -0.1242836894849593 0.2047696999046804 -0.2544365695173398
+2.8 2.84 0.091931 -0.1091234090262681 0.1742373115625996 -0.2319271476474832
+2.84 2.88 0.08782999999999999 -0.09629767440996805 0.1464060538449016 -0.1928548398923737
+2.88 2.92 0.0842 -0.08551089333385931 0.1232634730578167 -0.2466534927831861
+2.92 2.96 0.08096100000000001 -0.07683375225459325 0.09366505392383438 0.1013438110249176
+2.96 3 0.078044 -0.06885409764776688 0.1058263112468245 -1.15872175131619
+3 3.48 0.07538500000000001 -0.06594985715433864 -0.03322029891111845 0.03548980308886931
+3.48 4.2 0.04 -0.0733107922139859 0.01788501753685334 -0.2976898922670586 0.7648497339598573 -0.4698922600385662
+
+
+ N-N.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ $Id: N-N.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/N-N.skf $
+
+
+ N
+ S
+ d33505d190fa3618505d1c273921a957
+ trunk/skful/mio
+
+
+ S
+ N
+ d20bf5688876eb79279b825fa188b7b4
+ trunk/skful/mio
+
+
+ N
+ O
+ 7479317f510416a8878d9e611f1b873e
+ trunk/skful/mio
+
+
+ O
+ N
+ 48159e851673b5405b368f2d50034963
+ trunk/skful/mio
+
+
+ N
+ C
+ 28bd5841133356e62373b5487c1f25b0
+ trunk/skful/mio
+
+
+ C
+ N
+ e0424951137d354f2c7f8d01e63270fc
+ trunk/skful/mio
+
+
+ N
+ H
+ 80cf79bc146a95b23476f1e6721968e8
+ trunk/skful/mio
+
+
+ H
+ N
+ 80cf79bc146a95b23476f1e6721968e8
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+ td
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ N2H2 from 1.61-2.53au, N2H4 from 2.53-7.4au
+
+
+ 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).
+
+ Blank
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/N-O.skf b/skfiles/N-O.skf
new file mode 100644
index 0000000..1d78d82
--- /dev/null
+++ b/skfiles/N-O.skf
@@ -0,0 +1,658 @@
+0.02, 500,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
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+5*0.0 -8.712620763421e-06 2.421504015722e-06 0.0 -3.009986010384e-05 1.208338359785e-05 5*0.0 2.383660104295e-05 -4.213185036292e-06 0.0 4.523765008258e-05 -1.198471768141e-05
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+5*0.0 -9.390517758744e-06 2.376334879413e-06 0.0 -2.982736582341e-05 1.101862872234e-05 5*0.0 2.467378911517e-05 -4.101084059539e-06 0.0 4.455229274762e-05 -1.067228549084e-05
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+5*0.0 -1.034699623135e-05 2.304426114426e-06 0.0 -2.935091453640e-05 9.429921086957e-06 5*0.0 2.581253591525e-05 -3.928740710148e-06 0.0 4.344144862719e-05 -8.729484751611e-06
+5*0.0 -1.064976340720e-05 2.279424297205e-06 0.0 -2.917479568562e-05 8.903282186949e-06 5*0.0 2.616152485352e-05 -3.870309010195e-06 0.0 4.305038383358e-05 -8.089477262580e-06
+5*0.0 -1.094452602286e-05 2.253937446773e-06 0.0 -2.899034089939e-05 8.378383029734e-06 5*0.0 2.649548383585e-05 -3.811439499411e-06 0.0 4.264946220609e-05 -7.453543800260e-06
+5*0.0 -1.123130343325e-05 2.227983940981e-06 0.0 -2.879773929046e-05 7.855383073997e-06 5*0.0 2.681457762340e-05 -3.752163814486e-06 0.0 4.223900119644e-05 -6.821843806736e-06
+5*0.0 -1.151011787731e-05 2.201581987605e-06 0.0 -2.859717997706e-05 7.334438251313e-06 5*0.0 2.711897390188e-05 -3.692513023595e-06 0.0 4.181931580246e-05 -6.194532009411e-06
+5*0.0 -1.178099441408e-05 2.174749595204e-06 0.0 -2.838885196948e-05 6.815700979040e-06 5*0.0 2.740884311899e-05 -3.632517626404e-06 0.0 4.139071847491e-05 -5.571758458581e-06
+5*0.0 -1.204396089005e-05 2.147504584639e-06 0.0 -2.817294411972e-05 6.299320158874e-06 5*0.0 2.768435832477e-05 -3.572207554374e-06 0.0 4.095351902814e-05 -4.953668566428e-06
+5*0.0 -1.229904787968e-05 2.119864590271e-06 0.0 -2.794964501985e-05 5.785441216597e-06 5*0.0 2.794569501487e-05 -3.511612171375e-06 0.0 4.050802455453e-05 -4.340403147378e-06
+5*0.0 -1.254628863826e-05 2.091847032678e-06 0.0 -2.771914294654e-05 5.274206033822e-06 5*0.0 2.819303097687e-05 -3.450760274595e-06 0.0 4.005453934271e-05 -3.732098459741e-06
+Spline
+61 3.88
+2.038570066963013 3.701909003128241 -0.5731191875234836
+1.2 1.24 2.936912 -7.155444512992012 7.293437500000124 1.207508120005976
+1.24 1.28 2.662441 -6.566173474015972 7.438338474400841 -6.037540600029792
+1.28 1.32 2.411309 -6.000086590944048 6.713833602397266 -3.760470719900004
+1.32 1.36 2.181807 -5.481030162207786 6.262577116009265 -4.061201520363144
+1.36 1.4 1.972326 -4.999517760224788 5.775232933565687 -3.66659819866473
+1.4 1.44 1.781351 -4.555098796893126 5.335241149725921 -3.475530684940165
+1.44 1.48 1.607461 -4.144962052202764 4.918177467533101 -3.259404061599514
+1.48 1.52 1.449323 -3.767152994295794 4.527048980141159 -3.03372806865644
+1.52 1.56 1.305686 -3.419550970614051 4.163001611902386 -2.855683663775437
+1.56 1.6 1.175382 -3.100218123247982 3.820319572249333 -2.637287276240805
+1.6 1.64 1.057317 -2.807251536393991 3.503845099100436 -2.485792231274065
+1.64 1.68 0.950474 -2.538875731176073 3.20555003134755 -2.294543798642192
+1.68 1.72 0.853901 -2.293445538901751 2.930204775510487 -2.132907574166267
+1.72 1.76 0.766715 -2.06926711321691 2.674255866610534 -1.986325904693241
+1.76 1.8 0.688096 -1.864861008230595 2.435896758047345 -1.828038807061455
+1.8 1.84 0.617282 -1.678763853860702 2.216532101199971 -1.701518867059835
+1.84 1.88 0.553569 -1.509608576326592 2.01234983715279 -1.553385724703641
+1.88 1.92 0.496305 -1.356076840832947 1.825943550188354 -1.444313234116853
+1.92 1.96 0.444891 -1.216934060341639 1.652625962094332 -1.325611338833178
+1.96 2 0.398773 -1.091086917800492 1.49355260143435 -1.206366410551036
+2 2.04 0.357442 -0.9773932684563885 1.348788632168226 -1.114548018961693
+2.04 2.08 0.320433 -0.8748400083739465 1.215042869892822 -1.007316513604053
+2.08 2.12 0.287319 -0.7824716980478201 1.094164888260336 -0.9343109266199201
+2.12 2.16 0.257711 -0.6994231994347688 0.9820475770659454 -0.8335647799179681
+2.16 2.2 0.231252 -0.6248605042130994 0.8820198034757891 -0.762679953707569
+2.2 2.24 0.20762 -0.5579597837128325 0.7904982090308807 -0.693840405251493
+2.24 2.28 0.186522 -0.4980503609355691 0.7072373604007015 -0.6182084252894143
+2.28 2.32 0.167692 -0.4444387725449028 0.6330523493659725 -0.5677008935850227
+2.32 2.36 0.150891 -0.396519548884833 0.5649282421357698 -0.5016130003734617
+2.36 2.4 0.135902 -0.353733031915764 0.5047346820909543 -0.4570971049210694
+2.4 2.44 0.122531 -0.3155483234521088 0.4498830295004259 -0.4043735799424048
+2.44 2.48 0.110603 -0.2814986742757982 0.4013581999073373 -0.362908575309592
+2.48 2.52 0.099962 -0.2511319794446973 0.3578091708701862 -0.3314921188185662
+2.52 2.56 0.09046800000000001 -0.2240984079454115 0.3180301166119582 -0.2798729494168083
+2.56 2.6 0.081995 -0.1999993887736555 0.2844453626819412 -0.2677660835137492
+2.6 2.64 0.074433 -0.1785290369599661 0.2523134326602913 -0.2271877165282613
+2.64 2.68 0.06768100000000001 -0.1594344633864785 0.2250509066768999 -0.1984830503734844
+2.68 2.72 0.061651 -0.1423831094941192 0.2012329406320817 -0.1976300819773872
+2.72 2.76 0.056265 -0.1272330986370441 0.1775173307947953 -0.1516216217180429
+2.76 2.8 0.05145 -0.1137594959577072 0.1593227361886303 -0.1490084311487377
+2.8 2.84 0.047145 -0.1017289175321307 0.1414417244507818 -0.1429696536878038
+2.84 2.88 0.043293 -0.09109983391376963 0.1242853660082453 -0.1072379541000072
+2.88 2.92 0.039841 -0.08167174681279005 0.1114168115162444 -0.1155785299123162
+2.92 2.96 0.036745 -0.0733131788350696 0.09754738792676645 -0.102322926250635
+2.96 3 0.033962 -0.06600053784693133 0.08526863677669025 -0.08450476508510198
+3 3.04 0.031453 -0.05958466977720459 0.075128064966478 -0.09090801340905408
+3.04 3.08 0.029184 -0.0540107830442498 0.0642191033573915 -0.08311318127866578
+3.08 3.12 0.027121 -0.04927219804579608 0.0542455216039516 -0.06101426147622832
+3.12 3.16 0.025233 -0.04522542477256584 0.0469238102268042 -0.0790797728163886
+3.16 3.2 0.023494 -0.04185110286394017 0.03743423748883756 -0.06016664725833291
+3.2 3.24 0.021876 -0.03914516377167316 0.0302142398178376 -0.05525363815016416
+3.24 3.28 0.020355 -0.03699324204936694 0.0235838032398179 -0.06256880014137892
+3.28 3.32 0.018909 -0.03540686803086014 0.0160755472228525 -0.03822116128368243
+3.32 3.36 0.017516 -0.03430428582719362 0.01148900786881061 -0.05017155472424491
+3.36 3.4 0.016159 -0.03362598866036514 0.005468421301901213 -0.02671761981928219
+3.4 3.44 0.014821 -0.0333167595313456 0.002262306923587348 -0.03045796599867473
+3.44 3.48 0.01349 -0.03328197321425225 -0.001392648996253623 0.007924483814001166
+3.48 3.52 0.012157 -0.03335534761164533 -0.0004417109385734818 -0.1106149692573004
+3.52 3.56 0.010815 -0.03392163633916626 -0.01371550724944954 0.4189103932151543
+3.56 3.6 0.009462999999999999 -0.03300810703168947 0.03655373993636902 -1.486901603603265
+3.6 3.88 0.008106 -0.03722093553407563 -0.1418744524960229 0.6760223635346025 0.7884464117499939 -3.630054322887417
+
+
+ N-O.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ N
+ O
+ 7479317f510416a8878d9e611f1b873e
+ $Id: N-O.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/N-O.skf $
+
+
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ trunk/skful/mio
+
+
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 11.0
+ 2.3 2.3
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ HNO, H2NOH
+
+
+
+ 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).
+
+
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/N-P.skf b/skfiles/N-P.skf
new file mode 100644
index 0000000..dcb4b5f
--- /dev/null
+++ b/skfiles/N-P.skf
@@ -0,0 +1,808 @@
+0.02, 619
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+4.52 4.56 0.02368 -0.04432443527040898 6.447380498671923e-05 0.01366019888097691
+4.56 4.6 0.021908 -0.04425370841138135 0.00170369767070395 0.02222531534576465
+4.6 4.64 0.020142 -0.04401073108406536 0.00437073551219571 0.02243853973598089
+4.64 4.68 0.01839 -0.043553367252357 0.007063360280513419 0.01302052571032818
+4.68 4.72 0.01666 -0.04292579990650635 0.008625823365752803 0.03485435742265076
+4.72 4.76 0.014959 -0.0420684331216174 0.0128083462564709 0.01943704459913624
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+4.8 4.84 0.011686 -0.03960469645028689 0.0185034873100572 0.02472309867789149
+4.84 4.88 0.010133 -0.03800574659182843 0.02147025915140418 0.02933514110770158
+4.88 4.92 0.008649 -0.03614731718239914 0.02499047608432837 0.02981133689125707
+4.92 4.96 0.007245 -0.03400498467857483 0.02856783651127922 0.023294511327303
+4.96 5 0.005932 -0.03160774410330143 0.03136317787055558 0.03326061779952858
+5 5.04 0.00472 -0.02893903890821925 0.03535445200649902 0.03116301747456595
+5.04 5.08 0.003621 -0.02596110026382141 0.03909401410344693 0.02958731230221712
+5.08 5.12 0.002647 -0.022691560036495 0.04264449157971299 0.006737733316563316
+5.12 5.16 0.001808 -0.01924765959019846 0.04345301957770059 0.1153367544315342
+5.16 5.2 0.001115 -0.01521780160271104 0.05729343010948471 -0.2805847510427106
+5.2 5.3 0.00058 -0.01198113399895728 0.02362325998435941 0.6799825998435705 -1.762093996350118 -12.18924001564242
+
+
+ N-P.skf
+ Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu)
+ August 2010
+ N
+ P
+ 39a7088148305f36515b32f52ef3d32e
+ $Id$
+ $URL$
+
+
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ trunk/skful/mio
+
+
+ P
+ 65db539c29df07cf0111bb857396f319
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ PN,HPNH,H2PNH2
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/N-S.skf b/skfiles/N-S.skf
new file mode 100644
index 0000000..f155d31
--- /dev/null
+++ b/skfiles/N-S.skf
@@ -0,0 +1,627 @@
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+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
+
+
+ N-S.skf
+ Thomas Niehaus (niehaus@phys.uni-paderborn.de)
+ April 1998
+ N
+ S
+ d33505d190fa3618505d1c273921a957
+ $Id: N-S.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/N-S.skf $
+
+
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ trunk/skful/mio
+
+
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ SN_2
+
+
+ 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.
+
+ S-N not well tested. Problems with this bonding type
+ have been reported.
+
+ Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+ J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+
+ Daminelli G., Widany J., Di Carlo A., Lugli P.;
+ J. Chem. Phys.; 115; pp. 4919 (2001)
+
+ Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+ J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+
+ Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+ J. Phys. Chem. B; 107; pp. 2897 (2003)
+
+
+ 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.
+
+
+
diff --git a/skfiles/O-C.skf b/skfiles/O-C.skf
new file mode 100644
index 0000000..50e4ad3
--- /dev/null
+++ b/skfiles/O-C.skf
@@ -0,0 +1,644 @@
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+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
+
+
+ O-C.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ O
+ C
+ 760a97a980516a986b6398677fe888d6
+ $Id: O-C.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/O-C.skf $
+
+
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ trunk/skful/mio
+
+
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 9.0
+ 2.3 2.3
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ CH3OH, CH2O
+
+
+
+ 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).
+
+
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/O-H.skf b/skfiles/O-H.skf
new file mode 100644
index 0000000..b0704aa
--- /dev/null
+++ b/skfiles/O-H.skf
@@ -0,0 +1,621 @@
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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
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+2.174182 2.224182 0.005974 -0.03368820048336619 0.09766692922412794 -0.1180583911361239
+2.224182 2.274182 0.004519 -0.02480694549447435 0.07995817055370942 -0.09238521328440716
+2.274182 2.324182 0.003467 -0.01750401753873643 0.06610038856104827 -0.08040075572641249
+2.324182 2.374182 0.002747 -0.01149698435057971 0.05404027520208644 -0.07401176380985178
+2.374182 2.424182 0.002298 -0.006648045058944969 0.04293851063060872 -0.0635521890341815
+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
+
+
+ O-H.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ O
+ H
+ 38707214cbb1ec7e75890bcba6a969bf
+ $Id: O-H.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/O-H.skf $
+
+
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ trunk/skful/mio
+
+
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 11.0
+ 2.3 2.3
+
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.5
+ 3.0
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ OH2
+
+
+
+ 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).
+
+
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/O-N.skf b/skfiles/O-N.skf
new file mode 100644
index 0000000..d649bd4
--- /dev/null
+++ b/skfiles/O-N.skf
@@ -0,0 +1,658 @@
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+5*0.0 -1.094452602286e-05 2.253937446773e-06 0.0 -1.994220430456e-05 8.378383029734e-06 5*0.0 2.649548383585e-05 -3.811439499411e-06 0.0 2.770199302542e-05 -7.453543800260e-06
+5*0.0 -1.123130343325e-05 2.227983940981e-06 0.0 -1.977610366624e-05 7.855383073997e-06 5*0.0 2.681457762340e-05 -3.752163814486e-06 0.0 2.738742012126e-05 -6.821843806736e-06
+5*0.0 -1.151011787731e-05 2.201581987605e-06 0.0 -1.960517224512e-05 7.334438251313e-06 5*0.0 2.711897390188e-05 -3.692513023595e-06 0.0 2.706807416286e-05 -6.194532009411e-06
+5*0.0 -1.178099441408e-05 2.174749595204e-06 0.0 -1.942955280800e-05 6.815700979040e-06 5*0.0 2.740884311899e-05 -3.632517626404e-06 0.0 2.674416335308e-05 -5.571758458581e-06
+5*0.0 -1.204396089005e-05 2.147504584639e-06 0.0 -1.924938724961e-05 6.299320158874e-06 5*0.0 2.768435832477e-05 -3.572207554374e-06 0.0 2.641589323034e-05 -4.953668566428e-06
+5*0.0 -1.229904787968e-05 2.119864590271e-06 0.0 -1.906481656549e-05 5.785441216597e-06 5*0.0 2.794569501487e-05 -3.511612171375e-06 0.0 2.608346663698e-05 -4.340403147378e-06
+5*0.0 -1.254628863826e-05 2.091847032678e-06 0.0 -1.887598078057e-05 5.274206033822e-06 5*0.0 2.819303097687e-05 -3.450760274595e-06 0.0 2.574708368989e-05 -3.732098459741e-06
+Spline
+61 3.88
+2.038570066963013 3.701909003128241 -0.5731191875234836
+1.2 1.24 2.936912 -7.155444512992012 7.293437500000124 1.207508120005976
+1.24 1.28 2.662441 -6.566173474015972 7.438338474400841 -6.037540600029792
+1.28 1.32 2.411309 -6.000086590944048 6.713833602397266 -3.760470719900004
+1.32 1.36 2.181807 -5.481030162207786 6.262577116009265 -4.061201520363144
+1.36 1.4 1.972326 -4.999517760224788 5.775232933565687 -3.66659819866473
+1.4 1.44 1.781351 -4.555098796893126 5.335241149725921 -3.475530684940165
+1.44 1.48 1.607461 -4.144962052202764 4.918177467533101 -3.259404061599514
+1.48 1.52 1.449323 -3.767152994295794 4.527048980141159 -3.03372806865644
+1.52 1.56 1.305686 -3.419550970614051 4.163001611902386 -2.855683663775437
+1.56 1.6 1.175382 -3.100218123247982 3.820319572249333 -2.637287276240805
+1.6 1.64 1.057317 -2.807251536393991 3.503845099100436 -2.485792231274065
+1.64 1.68 0.950474 -2.538875731176073 3.20555003134755 -2.294543798642192
+1.68 1.72 0.853901 -2.293445538901751 2.930204775510487 -2.132907574166267
+1.72 1.76 0.766715 -2.06926711321691 2.674255866610534 -1.986325904693241
+1.76 1.8 0.688096 -1.864861008230595 2.435896758047345 -1.828038807061455
+1.8 1.84 0.617282 -1.678763853860702 2.216532101199971 -1.701518867059835
+1.84 1.88 0.553569 -1.509608576326592 2.01234983715279 -1.553385724703641
+1.88 1.92 0.496305 -1.356076840832947 1.825943550188354 -1.444313234116853
+1.92 1.96 0.444891 -1.216934060341639 1.652625962094332 -1.325611338833178
+1.96 2 0.398773 -1.091086917800492 1.49355260143435 -1.206366410551036
+2 2.04 0.357442 -0.9773932684563885 1.348788632168226 -1.114548018961693
+2.04 2.08 0.320433 -0.8748400083739465 1.215042869892822 -1.007316513604053
+2.08 2.12 0.287319 -0.7824716980478201 1.094164888260336 -0.9343109266199201
+2.12 2.16 0.257711 -0.6994231994347688 0.9820475770659454 -0.8335647799179681
+2.16 2.2 0.231252 -0.6248605042130994 0.8820198034757891 -0.762679953707569
+2.2 2.24 0.20762 -0.5579597837128325 0.7904982090308807 -0.693840405251493
+2.24 2.28 0.186522 -0.4980503609355691 0.7072373604007015 -0.6182084252894143
+2.28 2.32 0.167692 -0.4444387725449028 0.6330523493659725 -0.5677008935850227
+2.32 2.36 0.150891 -0.396519548884833 0.5649282421357698 -0.5016130003734617
+2.36 2.4 0.135902 -0.353733031915764 0.5047346820909543 -0.4570971049210694
+2.4 2.44 0.122531 -0.3155483234521088 0.4498830295004259 -0.4043735799424048
+2.44 2.48 0.110603 -0.2814986742757982 0.4013581999073373 -0.362908575309592
+2.48 2.52 0.099962 -0.2511319794446973 0.3578091708701862 -0.3314921188185662
+2.52 2.56 0.09046800000000001 -0.2240984079454115 0.3180301166119582 -0.2798729494168083
+2.56 2.6 0.081995 -0.1999993887736555 0.2844453626819412 -0.2677660835137492
+2.6 2.64 0.074433 -0.1785290369599661 0.2523134326602913 -0.2271877165282613
+2.64 2.68 0.06768100000000001 -0.1594344633864785 0.2250509066768999 -0.1984830503734844
+2.68 2.72 0.061651 -0.1423831094941192 0.2012329406320817 -0.1976300819773872
+2.72 2.76 0.056265 -0.1272330986370441 0.1775173307947953 -0.1516216217180429
+2.76 2.8 0.05145 -0.1137594959577072 0.1593227361886303 -0.1490084311487377
+2.8 2.84 0.047145 -0.1017289175321307 0.1414417244507818 -0.1429696536878038
+2.84 2.88 0.043293 -0.09109983391376963 0.1242853660082453 -0.1072379541000072
+2.88 2.92 0.039841 -0.08167174681279005 0.1114168115162444 -0.1155785299123162
+2.92 2.96 0.036745 -0.0733131788350696 0.09754738792676645 -0.102322926250635
+2.96 3 0.033962 -0.06600053784693133 0.08526863677669025 -0.08450476508510198
+3 3.04 0.031453 -0.05958466977720459 0.075128064966478 -0.09090801340905408
+3.04 3.08 0.029184 -0.0540107830442498 0.0642191033573915 -0.08311318127866578
+3.08 3.12 0.027121 -0.04927219804579608 0.0542455216039516 -0.06101426147622832
+3.12 3.16 0.025233 -0.04522542477256584 0.0469238102268042 -0.0790797728163886
+3.16 3.2 0.023494 -0.04185110286394017 0.03743423748883756 -0.06016664725833291
+3.2 3.24 0.021876 -0.03914516377167316 0.0302142398178376 -0.05525363815016416
+3.24 3.28 0.020355 -0.03699324204936694 0.0235838032398179 -0.06256880014137892
+3.28 3.32 0.018909 -0.03540686803086014 0.0160755472228525 -0.03822116128368243
+3.32 3.36 0.017516 -0.03430428582719362 0.01148900786881061 -0.05017155472424491
+3.36 3.4 0.016159 -0.03362598866036514 0.005468421301901213 -0.02671761981928219
+3.4 3.44 0.014821 -0.0333167595313456 0.002262306923587348 -0.03045796599867473
+3.44 3.48 0.01349 -0.03328197321425225 -0.001392648996253623 0.007924483814001166
+3.48 3.52 0.012157 -0.03335534761164533 -0.0004417109385734818 -0.1106149692573004
+3.52 3.56 0.010815 -0.03392163633916626 -0.01371550724944954 0.4189103932151543
+3.56 3.6 0.009462999999999999 -0.03300810703168947 0.03655373993636902 -1.486901603603265
+3.6 3.88 0.008106 -0.03722093553407563 -0.1418744524960229 0.6760223635346025 0.7884464117499939 -3.630054322887417
+
+
+ O-N.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ O
+ N
+ 48159e851673b5405b368f2d50034963
+ $Id: O-N.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/O-N.skf $
+
+
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ trunk/skful/mio
+
+
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 11.0
+ 2.3 2.3
+
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ HNO, H2NOH
+
+
+
+ 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).
+
+
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+
+ 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).
+
+
+
diff --git a/skfiles/O-O.skf b/skfiles/O-O.skf
new file mode 100644
index 0000000..077a2f0
--- /dev/null
+++ b/skfiles/O-O.skf
@@ -0,0 +1,669 @@
+0.02, 500,2
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+16.01, 19*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
+20*1.0,
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+20*1.0,
+20*1.0,
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+5*0.0 -7.724392143403e-01 -2.060162214346e+00 0.0 4.049648212933e-02 -1.518986269215e+00 5*0.0 6.070794013308e-01 8.563831401808e-01 0.0 -2.465626772951e-01 8.522566160167e-01
+5*0.0 -6.837538161837e-01 -2.010720638704e+00 0.0 9.673627402572e-02 -1.493819850566e+00 5*0.0 5.830219029417e-01 8.467046364308e-01 0.0 -2.577295294259e-01 8.457903163683e-01
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+5*0.0 -1.748174323902e-05 2.828016649925e-06 0.0 -2.958894959174e-05 3.636710423931e-08 5*0.0 3.555176315927e-05 -4.423373087330e-06 0.0 3.583223782412e-05 1.426216845781e-06
+5*0.0 -1.779071328084e-05 2.788588107262e-06 0.0 -2.924683784248e-05 -4.678687919901e-07 5*0.0 3.586289463744e-05 -4.346047171972e-06 0.0 3.533856944447e-05 1.958645264942e-06
+Spline
+42 4.2
+1.788867452977217 3.08928509925334 -0.4767443647627316
+1.2 1.24 2.090015 -4.591592287248527 4.106875000000052 0.5576795303263414
+1.24 1.28 1.912958 -4.260365425502956 4.173796543639213 -2.788397651631766
+1.28 1.32 1.749043 -3.939846010739651 3.839188825443401 -1.763463923798479
+1.32 1.36 1.597479 -3.641175531538411 3.627573154587583 -1.938996653183765
+1.36 1.4 1.457512 -3.360276863106686 3.394893556205531 -1.761799463468295
+1.4 1.44 1.32842 -3.097142016034892 3.183477620589337 -1.716930492921478
+1.44 1.48 1.209518 -2.850705072753768 2.977445961438759 -1.620478564864227
+1.48 1.52 1.10015 -2.620287692950016 2.782988533655052 -1.535530247615293
+1.52 1.56 0.9996929999999999 -2.405019155446165 2.598724903941216 -1.471775444676388
+1.56 1.6 0.9075559999999999 -2.204185685265314 2.42211185058005 -1.389867973677748
+1.6 1.64 0.823175 -2.017088103492563 2.25532769373872 -1.312502660621035
+1.64 1.68 0.746016 -1.842961900764448 2.097827374464196 -1.266371383824844
+1.68 1.72 0.675573 -1.681214293449671 1.945862808405215 -1.16888680408505
+1.72 1.76 0.611363 -1.531155925436862 1.805596391915009 -1.120581399836805
+1.76 1.8 0.5529339999999999 -1.392087004802878 1.671126623934592 -1.06753759656399
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+2.56 2.6 0.08890400000000001 -0.1474214844464874 0.2185479451206048 -0.231520848960632
+2.6 2.64 0.083342 -0.13104894891185 0.1907654432453289 -0.2229180112268632
+2.64 2.68 0.078391 -0.1168577199061126 0.1640152818981053 -0.1580571061321193
+2.68 2.72 0.07396900000000001 -0.1044951714636984 0.145048429162251 -0.238603564244884
+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
+
+
+ O-O.skf
+ Marcus Elstner (elstner@phys.uni-paderborn.de)
+ April 1997
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ $Id: O-O.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/O-O.skf $
+
+
+ O
+ S
+ b9d20eeefc03432119fb43ed4a842ae6
+ trunk/skful/mio
+
+
+ S
+ O
+ 08d0b2d874c17efa0c36e501a00826b5
+ trunk/skful/mio
+
+
+ O
+ N
+ 48159e851673b5405b368f2d50034963
+ trunk/skful/mio
+
+
+ N
+ O
+ 7479317f510416a8878d9e611f1b873e
+ trunk/skful/mio
+
+
+ O
+ C
+ 760a97a980516a986b6398677fe888d6
+ trunk/skful/mio
+
+
+ C
+ O
+ d36ad1b099e1aca1e55e4054a69cc72c
+ trunk/skful/mio
+
+
+ O
+ H
+ 38707214cbb1ec7e75890bcba6a969bf
+ trunk/skful/mio
+
+
+ H
+ O
+ 38707214cbb1ec7e75890bcba6a969bf
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 9.0
+ 2.3 2.3
+
+ td
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ O2 from 1.95-2.5au, O2H4 from 2.5-3.5au
+
+
+ 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).
+
+ Blank
+
+ Elstner M. Dissertation an der Universitaet Paderborn
+
+
+ M. Elstner et al., Phys. Rev. B 58 (1998) 7260.
+
+
+ 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).
+
+
+
+
diff --git a/skfiles/O-P.skf b/skfiles/O-P.skf
new file mode 100644
index 0000000..f03dcfb
--- /dev/null
+++ b/skfiles/O-P.skf
@@ -0,0 +1,799 @@
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+3.56 3.6 0.006853 -0.01424359426024695 0.03648508106570052 -0.05675561398815784
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+3.84 3.88 0.004605 -0.005020579124936087 0.002438135158125098 -0.03246642586806246
+3.88 3.92 0.004406 -0.00498136715645278 -0.0014578359460424 -0.006449628565948657
+3.92 3.96 0.004204 -0.005128952249252725 -0.00223179137395624 -0.01986005986813959
+3.96 4 0.003994 -0.005402823846536295 -0.004614998558132992 -0.007860131961491176
+4 4.04 0.00377 -0.005809752364602093 -0.005558214393511935 -0.01119941228589085
+4.04 4.08 0.003528 -0.006308166695055324 -0.006902143867818838 0.005782781105055431
+4.08 4.12 0.003265 -0.006832580855176565 -0.006208210135212186 -0.01193171213433729
+4.12 4.16 0.002981 -0.00738650988423836 -0.007640015591332662 0.01069406743229613
+4.16 4.2 0.002674 -0.007946379607869952 -0.006356727499457125 0.01603044240515237
+4.2 4.24 0.002347 -0.008377971684281791 -0.00443307441083884 0.003309162947089985
+4.24 4.28 0.002005 -0.008716733655002865 -0.004035974857188041 0.03323290580650023
+4.28 4.32 0.001652 -0.008880093695706708 -4.802616040800915e-05 0.02000921382689593
+4.32 4.36 0.001298 -0.008787891562170249 0.002353079498819504 0.04298023888592351
+4.36 4.4 0.000953 -0.008393340055612255 0.00751070816513033 0.04244483062940548
+4.4 4.44 0.000632 -0.00758874821538068 0.01260408784065899 0.06849043859645505
+4.44 4.48 0.000353 -0.006251667082864976 0.0208229404722336 0.04296841498477162
+4.48 4.52 0.000139 -0.004379583453159382 0.0259791502704062 0.1815109014644396
+4.52 4.54 1.7e-05 -0.001429999104497657 0.04776045844613849 -0.9380251610627447
+4.54 5 0 -0.0006452109599274191 -0.008521051217627489 0.07386727996167511 -0.173838439629174 0.1307732882219481
+
+
+ O-P.skf
+ Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu)
+ August 2010
+ O
+ P
+ 5757bff2a5471c716eb90ebf91a62744
+ $Id$
+ $URL$
+
+
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ trunk/skful/mio
+
+
+ P
+ 65db539c29df07cf0111bb857396f319
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 9.0
+ 2.3 2.3
+
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ OPH,H3PO4,H4PO5-
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/O-S.skf b/skfiles/O-S.skf
new file mode 100644
index 0000000..81c14c5
--- /dev/null
+++ b/skfiles/O-S.skf
@@ -0,0 +1,642 @@
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+3*0.0 -1.771179783270e-04 2.022957166252e-05 3.302264818992e-05 1.941791442440e-06 -1.306861219723e-04 -1.574600075870e-05 7.831603652489e-06 3*0.0 2.028214557240e-04 -1.537805537790e-05 -2.709763767865e-05 -7.687611576967e-06 9.598758134867e-05 4.591059227490e-05 -1.482628311688e-05
+3*0.0 -1.722282585047e-04 1.956576356124e-05 3.178113245688e-05 2.004444205443e-06 -1.266505285863e-04 -1.657288282795e-05 7.781928972390e-06 3*0.0 1.996695053845e-04 -1.462921601331e-05 -2.520327254199e-05 -7.725596883981e-06 9.252619020483e-05 4.659000534745e-05 -1.456333849938e-05
+3*0.0 -1.675162884417e-04 1.892173502706e-05 3.056570443222e-05 2.064318823454e-06 -1.227158984197e-04 -1.737346365363e-05 7.725620812914e-06 3*0.0 1.965816909640e-04 -1.389454697464e-05 -2.333272825530e-05 -7.759560780535e-06 8.911978608740e-05 4.724003521009e-05 -1.429545592707e-05
+3*0.0 -1.629755180678e-04 1.829674646566e-05 2.937548894344e-05 2.121484841698e-06 -1.188786542918e-04 -1.814824163233e-05 7.662917158017e-06 3*0.0 1.935544625970e-04 -1.317373986303e-05 -2.148602687807e-05 -7.789576823148e-06 8.576697405234e-05 4.786102648855e-05 -1.402284965962e-05
+3*0.0 -1.585995940786e-04 1.769008718907e-05 2.820965248931e-05 2.176009459055e-06 -1.151353588168e-04 -1.889769874434e-05 7.594049389925e-06 3*0.0 1.905844388985e-04 -1.246650107597e-05 -1.966319636435e-05 -7.815718017945e-06 8.246643415640e-05 4.845332280236e-05 -1.374573049978e-05
+3*0.0 -1.543823555479e-04 1.710107421004e-05 2.706740151521e-05 2.227957701520e-06 -1.114827098310e-04 -1.962230142331e-05 7.519242540995e-06 3*0.0 1.876684012904e-04 -1.177255107081e-05 -1.786426968717e-05 -7.838056837396e-06 7.921691811608e-05 4.901726695886e-05 -1.346430585214e-05
+3*0.0 -1.503178296371e-04 1.652905155882e-05 2.594798083013e-05 2.277392470998e-06 -1.079175360482e-04 -2.032250131429e-05 7.438715525686e-06 3*0.0 1.848032884669e-04 -1.109162365706e-05 -1.608928400846e-05 -7.856665235122e-06 7.601724607577e-05 4.955320112914e-05 -1.317877977835e-05
+3*0.0 -1.464002272548e-04 1.597338926537e-05 2.485067199216e-05 2.324374682439e-06 -1.044367927144e-04 -2.099873604418e-05 7.352681363295e-06 3*0.0 1.819861909968e-04 -1.042346531662e-05 -1.433827989303e-05 -7.871614658874e-06 7.286630348210e-05 5.006146700675e-05 -1.288935304898e-05
+3*0.0 -1.426239388741e-04 1.543348237119e-05 2.377479183952e-05 2.368963330374e-06 -1.010375574364e-04 -2.165142996366e-05 7.261347395395e-06 3*0.0 1.792143460591e-04 -9.767834550936e-06 -1.261130056483e-05 -7.882976061808e-06 6.976303806212e-05 5.054240595007e-05 -1.259622319223e-05
+3*0.0 -1.389835303746e-04 1.490875013632e-05 2.271969098766e-05 2.411215591511e-06 -9.771702604864e-05 -2.228099483440e-05 7.164915487278e-06 3*0.0 1.764851323109e-04 -9.124501254324e-06 -1.090839120431e-05 -7.890819912154e-06 6.670645690279e-05 5.099635910912e-05 -1.229958453966e-05
+3*0.0 -1.354737389126e-04 1.439863517832e-05 2.168475241225e-05 2.451186906168e-06 -9.447250866990e-05 -2.288783048766e-05 7.063582226376e-06 3*0.0 1.737960648855e-04 -8.493246112662e-06 -9.229598285119e-06 -7.895216201387e-06 6.369562362908e-05 5.142366753765e-05 -1.199962826926e-05
+3*0.0 -1.320894688611e-04 1.390260264364e-05 2.066939006775e-05 2.488931060976e-06 -9.130142580037e-05 -2.347232546893e-05 6.957539106634e-06 3*0.0 1.711447905178e-04 -7.873860026554e-06 -7.574968949004e-06 -7.896234451010e-06 6.072965567846e-05 5.182467229112e-05 -1.169654244584e-05
+3*0.0 -1.288257878484e-04 1.342013942028e-05 1.967304754757e-05 2.524500259041e-06 -8.820130453405e-05 -2.403485763885e-05 6.846972709210e-06 3*0.0 1.685290827950e-04 -7.266143558254e-06 -5.944550417283e-06 -7.893943718024e-06 5.780772166921e-05 5.219971451156e-05 -1.139051205918e-05
+3*0.0 -1.256779227724e-04 1.295075334049e-05 1.869519680091e-05 2.557945205051e-06 -8.516977488183e-05 -2.457579475474e-05 6.732064871544e-06 3*0.0 1.659468375312e-04 -6.669906401543e-06 -4.338389437742e-06 -7.888412599191e-06 5.492903886021e-05 5.254913549976e-05 -1.108171905981e-05
+3*0.0 -1.226412559550e-04 1.249397244128e-05 1.773533687765e-05 2.589315168161e-06 -8.220456617683e-05 -2.509549502123e-05 6.612992851058e-06 3*0.0 1.633960682629e-04 -6.084966873828e-06 -2.756531765533e-06 -7.879709234173e-06 5.209287069988e-05 5.287327677557e-05 -1.077034239284e-05
+3*0.0 -1.197113213231e-04 1.204934422797e-05 1.679299272123e-05 2.618658050829e-06 -7.930350357420e-05 -2.559430761794e-05 6.489929479929e-06 3*0.0 1.608749018634e-04 -5.511151429733e-06 -1.199021676863e-06 -7.867901307622e-06 4.929852446201e-05 5.317248012705e-05 -1.045655802981e-05
+3*0.0 -1.168838006116e-04 1.161643497016e-05 1.586771400428e-05 2.646020453455e-06 -7.646450467955e-05 -2.607257319601e-05 6.363043315711e-06 3*0.0 1.583815742746e-04 -4.948294195477e-06 3.340984857999e-07 -7.853056050315e-06 4.654534896611e-05 5.344708764897e-05 -1.014053899887e-05
+3*0.0 -1.141545197269e-04 1.119482899491e-05 1.495907400070e-05 2.671447736649e-06 -7.368557618685e-05 -2.653062436674e-05 6.232498780171e-06 3*0.0 1.559144263532e-04 -4.396236523341e-06 1.842788738181e-06 -7.835240239390e-06 4.383273238018e-05 5.369744177129e-05 -9.822455413241e-06
+3*0.0 -1.115194450369e-04 1.078412806458e-05 1.406666848313e-05 2.694984070514e-06 -7.096481072793e-05 -2.696878613194e-05 6.098456295357e-06 3*0.0 1.534718998301e-04 -3.854826565557e-06 3.327011849492e-06 -7.814520197773e-06 4.116010010370e-05 5.392388527832e-05 -9.502474498200e-06
+3*0.0 -1.089746798493e-04 1.038395066837e-05 1.319011469491e-05 2.716672503761e-06 -6.830038367665e-05 -2.738737634507e-05 5.961072414176e-06 3*0.0 1.510525333795e-04 -3.323918866974e-06 4.786733709703e-06 -7.790961792851e-06 3.852691272863e-05 5.412676131893e-05 -9.180760616753e-06
+3*0.0 -1.065164608595e-04 9.993931430662e-06 1.232905032130e-05 2.736555013482e-06 -6.569055014251e-05 -2.778670611064e-05 5.820499943444e-06 3*0.0 1.486549587979e-04 -2.803373975849e-06 6.221923669892e-06 -7.764630434460e-06 3.593266407636e-05 5.430641340859e-05 -8.857475293984e-06
+3*0.0 -1.041411546733e-04 9.613720507113e-06 1.148313250448e-05 2.754672535778e-06 -6.313364199808e-05 -2.816708014417e-05 5.676888057326e-06 3*0.0 1.462778972884e-04 -2.293058072151e-06 7.632554856747e-06 -7.735591072253e-06 3.337687930863e-05 5.446318542350e-05 -8.532777240289e-06
+3*0.0 -1.018452544998e-04 9.242982970705e-06 1.065203691606e-05 2.771065033015e-06 -6.062806501439e-05 -2.852879719497e-05 5.530382418320e-06 3*0.0 1.439201558503e-04 -1.792842612787e-06 9.018604462265e-06 -7.703908192500e-06 3.085911311026e-05 5.459742158752e-05 -8.206822373570e-06
+3*0.0 -9.962537670227e-05 8.881398270252e-06 9.835456828476e-06 2.785771542203e-06 -5.817229610807e-05 -2.887215034483e-05 5.381125267892e-06 3*0.0 1.415806237702e-04 -1.302603993143e-06 1.038005400966e-05 -7.669645814381e-06 2.837894794180e-05 5.470946645228e-05 -7.879763840479e-06
+3*0.0 -9.747825754562e-05 8.528659684087e-06 9.033102262455e-06 2.798830189247e-06 -5.576488053068e-05 -2.919742736529e-05 5.229255548211e-06 3*0.0 1.392582692145e-04 -8.222232243893e-07 1.171688959645e-05 -7.632867485825e-06 2.593599236014e-05 5.479966487097e-05 -7.551752036822e-06
+3*0.0 -9.540075001414e-05 8.184473661653e-06 8.244699092782e-06 2.810278296429e-06 -5.340442928819e-05 -2.950491106211e-05 5.074908992019e-06 3*0.0 1.369521359195e-04 -3.515856259851e-07 1.302910211571e-05 -7.593636278936e-06 2.352987940512e-05 5.486836196619e-05 -7.222934627197e-06
+3*0.0 -9.338982063207e-05 7.848559506029e-06 7.469988295178e-06 2.820152327985e-06 -5.108961660619e-05 -2.979487949635e-05 4.918218207761e-06 3*0.0 1.346613399783e-04 1.094194671509e-07 1.431668745638e-05 -7.552014785069e-06 2.116026505041e-05 5.491590309238e-05 -6.893456563956e-06
+3*0.0 -9.144254636759e-05 7.520648741605e-06 6.708725121476e-06 2.828487986723e-06 -4.881917741106e-05 -3.006760631641e-05 4.759312777728e-06 3*0.0 1.323850667219e-04 5.608989833297e-07 1.557964668357e-05 -7.508065109587e-06 1.882682671659e-05 5.494263379319e-05 -6.563460105573e-06
+3*0.0 -8.955611157818e-05 7.200484653366e-06 5.960678357678e-06 2.835320236424e-06 -4.659190494229e-05 -3.032336101481e-05 4.598319337370e-06 3*0.0 1.301225676933e-04 1.002956379146e-06 1.681798619962e-05 -7.461848866344e-06 1.652926184494e-05 5.494889975412e-05 -6.233084834477e-06
+3*0.0 -8.772780506329e-05 6.887821838186e-06 5.225629600208e-06 2.840683339397e-06 -4.440664841019e-05 -3.056240917518e-05 4.435361660792e-06 3*0.0 1.278731577114e-04 1.435691891398e-06 1.803171788700e-05 -7.413427171948e-06 1.426728652989e-05 5.493504675091e-05 -5.902467674441e-06
+3*0.0 -8.595501705656e-05 6.582425677353e-06 4.503372549449e-06 2.844610860781e-06 -4.226231073427e-05 -3.078501268470e-05 4.270560728869e-06 3*0.0 1.256362120241e-04 1.859202776344e-06 1.922085923355e-05 -7.362860639814e-06 1.204063420860e-05 5.490142059403e-05 -5.571742907561e-06
+3*0.0 -8.423523647226e-05 6.284072008849e-06 3.793712347304e-06 2.847135737524e-06 -4.015784633284e-05 -3.099142999610e-05 4.104034813207e-06 3*0.0 1.234111635483e-04 2.273583536766e-06 2.038543344111e-05 -7.310209374079e-06 9.849054405934e-06 5.484836706948e-05 -5.241042190925e-06
+3*0.0 -8.256604802449e-05 5.992546608295e-06 3.096464936766e-06 2.848290270279e-06 -3.809225900746e-05 -3.118191629756e-05 3.935899537968e-06 3*0.0 1.211975001942e-04 2.678926137303e-06 2.152546951825e-05 -7.255532963374e-06 7.692311533147e-06 5.477623187638e-05 -4.910494572989e-06
+3*0.0 -8.094512949476e-05 5.707644857715e-06 2.411456413634e-06 2.848106199108e-06 -3.606459987175e-05 -3.135672374677e-05 3.766267955819e-06 3*0.0 1.189947622734e-04 3.075320208468e-06 2.264100235770e-05 -7.198890474518e-06 5.570183738678e-06 5.468536056165e-05 -4.580226509737e-06
+3*0.0 -7.937024903408e-05 5.429171264228e-06 1.738522472837e-06 2.846614649694e-06 -3.407396536886e-05 -3.151610158686e-05 3.595250597743e-06 3*0.0 1.168025399877e-04 3.462853239810e-06 2.373207279940e-05 -7.140340446143e-06 3.482461809507e-06 5.457609845189e-05 -4.250361880675e-06
+
+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
+
+
+ O-S.skf
+ Thomas Niehaus (niehaus@phys.uni-paderborn.de)
+ April 1998
+ O
+ S
+ b9d20eeefc03432119fb43ed4a842ae6
+ $Id: O-S.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/O-S.skf $
+
+
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ trunk/skful/mio
+
+
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 9.0
+ 2.3 2.3
+
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ SO_2
+
+
+ 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.
+
+ Reactions involving SO_3 have wrong energetics.
+
+ Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+ J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+
+ Daminelli G., Widany J., Di Carlo A., Lugli P.;
+ J. Chem. Phys.; 115; pp. 4919 (2001)
+
+ Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+ J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+
+ Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+ J. Phys. Chem. B; 107; pp. 2897 (2003)
+
+
+ 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.
+
+
+
diff --git a/skfiles/P-C.skf b/skfiles/P-C.skf
new file mode 100644
index 0000000..fc9ba0c
--- /dev/null
+++ b/skfiles/P-C.skf
@@ -0,0 +1,809 @@
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+Spline
+112 5.2
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+4.2 4.24 0.00848 -0.01057105555003677 -0.00178072992412023 -0.004822033123997819
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+4.28 4.32 0.00762 -0.01098230563811685 -0.003781774479881743 0.005360385820076252
+4.32 4.36 0.007175 -0.01125911774457102 -0.003138528181472592 -0.00958820510628914
+4.36 4.4 0.006719 -0.01155622338359901 -0.00428911279422729 0.001742434605076222
+4.4 4.44 0.00625 -0.01189098872103283 -0.004080020641618143 0.002618466685970154
+4.44 4.48 0.005768 -0.01220482173226963 -0.003765804639301725 0.00340869865107179
+4.48 4.52 0.005274 -0.01248972434988862 -0.003356760801173109 0.014996738709545
+4.52 4.56 0.00477 -0.01268628086817665 -0.001557152156027748 -0.0008956534888928241
+4.56 4.6 0.00426 -0.01281515217740556 -0.001664630574694887 0.01983587524585629
+4.6 4.64 0.003746 -0.01285311042220104 0.0007156744548078693 0.01530215250545393
+4.64 4.68 0.003234 -0.01272240613379023 0.002551932755462343 0.01270551473233918
+4.68 4.72 0.00273 -0.01245726504263801 0.004076594523343045 0.02762578856518863
+4.72 4.76 0.00224 -0.01199853369565766 0.007391689151165684 0.0174163310069068
+4.76 4.8 0.001773 -0.01132360017473126 0.009481648871994501 0.02770888740717782
+4.8 4.84 0.001337 -0.01043206560541724 0.01280671536085584 0.02799811936438283
+4.84 4.88 0.000942 -0.009273137403599734 0.01616648968458179 0.03217363513529339
+4.88 4.92 0.000599 -0.007825384780183782 0.020027325900817 0.04643234009444142
+4.92 4.96 0.000321 -0.006000323475665101 0.02559920671214997 0.000847004486940969
+4.96 5 0.000122 -0.003948321317155785 0.02570084725058289 0.1376796419577943
+5 5.02 1.4e-05 -0.001231391255711739 0.04222240428551821 -0.7826420749965887
+5.02 5.2 0 -0.000481665574286913 -0.004736120214276112 0.1681326654762516 -1.099250601852597 2.188593927593365
+
+
+ P-C.skf
+ Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu)
+ August 2010
+ P
+ C
+ 929d8077d288c0df126046b2dbd7d5a4
+ $Id$
+ $URL$
+
+
+ P
+ 65db539c29df07cf0111bb857396f319
+ trunk/skful/mio
+
+
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ PCH,HPCH2,H2PCH3
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/P-H.skf b/skfiles/P-H.skf
new file mode 100644
index 0000000..2c8d0a8
--- /dev/null
+++ b/skfiles/P-H.skf
@@ -0,0 +1,741 @@
+0.02, 619
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+7*0.0 -7.076852381281e-04 -2.247569319765e-02 -2.511967437665e-01 7*0.0 4.420605712694e-04 -2.116761762924e-02 6.877120941194e-01
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+2.4 2.44 0.030211 -0.1385603988421283 0.2274032155129837 -0.1785811114943022
+2.44 2.48 0.025021 -0.1212253309362622 0.2059734821336674 -0.1647552181777856
+2.48 2.52 0.020491 -0.1055382774128222 0.1862028559523331 -0.1467730157943919
+2.52 2.56 0.016558 -0.09134655941244861 0.1685900940570061 -0.123152718644714
+2.56 2.6 0.013166 -0.07845048493738274 0.1538117678196404 -0.1418661096267682
+2.6 2.64 0.010265 -0.06682650083802 0.1367878346644282 -0.09063284284817402
+2.64 2.68 0.007805 -0.05631851171053696 0.1259118935226473 -0.1206025189805575
+2.68 2.72 0.005746 -0.04682445231983185 0.1114395912449804 -0.08320708122958682
+2.72 2.76 0.004046 -0.03830867901013543 0.1014547414974299 -0.09344415610130315
+2.76 2.8 0.00267 -0.03064083163962736 0.09024144276527368 -0.07426629436473059
+2.8 2.84 0.001584 -0.02377799443135617 0.081329487441506 -0.1251156664400341
+2.84 2.88 0.000755 -0.01787219063494785 0.0663156074687019 0.1059789601248634
+2.88 2.92 0.000153 -0.01205824302885235 0.07903308268368552 -0.7363001740594172
+2.92 3.2 -0.00025 -0.009269837249642709 -0.009322938203444627 0.9231997833841964 -4.345063011611334 5.820666731152927
+
+
+ P-H.skf
+ Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu)
+ August 2010
+ P
+ H
+ 32ce800b317b556c57c70a48513fce84
+ $Id$
+ $URL$
+
+
+ P
+ 65db539c29df07cf0111bb857396f319
+ trunk/skful/mio
+
+
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.5
+ 3.0
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ PH3
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/P-N.skf b/skfiles/P-N.skf
new file mode 100644
index 0000000..8e15bef
--- /dev/null
+++ b/skfiles/P-N.skf
@@ -0,0 +1,808 @@
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+Spline
+111 5.3
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+3.96 4 0.047169 -0.04046996504252762 0.006142036938985884 -0.03169777189487932
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+4.36 4.4 0.030713 -0.04328964255272604 -0.005492905203563718 0.005849225542863194
+4.4 4.44 0.028973 -0.0437009986864054 -0.004790998138420134 0.01102413246390891
+4.44 4.48 0.027218 -0.04403136270165225 -0.003468102242751063 0.01255424460145078
+4.48 4.52 0.025452 -0.04424855050698537 -0.001961592890576968 0.01688388912969776
+4.52 4.56 0.02368 -0.04432443527040898 6.447380498671923e-05 0.01366019888097691
+4.56 4.6 0.021908 -0.04425370841138135 0.00170369767070395 0.02222531534576465
+4.6 4.64 0.020142 -0.04401073108406536 0.00437073551219571 0.02243853973598089
+4.64 4.68 0.01839 -0.043553367252357 0.007063360280513419 0.01302052571032818
+4.68 4.72 0.01666 -0.04292579990650635 0.008625823365752803 0.03485435742265076
+4.72 4.76 0.014959 -0.0420684331216174 0.0128083462564709 0.01943704459913624
+4.76 4.8 0.013298 -0.04095046760702387 0.01514079160836725 0.02802246418074954
+4.8 4.84 0.011686 -0.03960469645028689 0.0185034873100572 0.02472309867789149
+4.84 4.88 0.010133 -0.03800574659182843 0.02147025915140418 0.02933514110770158
+4.88 4.92 0.008649 -0.03614731718239914 0.02499047608432837 0.02981133689125707
+4.92 4.96 0.007245 -0.03400498467857483 0.02856783651127922 0.023294511327303
+4.96 5 0.005932 -0.03160774410330143 0.03136317787055558 0.03326061779952858
+5 5.04 0.00472 -0.02893903890821925 0.03535445200649902 0.03116301747456595
+5.04 5.08 0.003621 -0.02596110026382141 0.03909401410344693 0.02958731230221712
+5.08 5.12 0.002647 -0.022691560036495 0.04264449157971299 0.006737733316563316
+5.12 5.16 0.001808 -0.01924765959019846 0.04345301957770059 0.1153367544315342
+5.16 5.2 0.001115 -0.01521780160271104 0.05729343010948471 -0.2805847510427106
+5.2 5.3 0.00058 -0.01198113399895728 0.02362325998435941 0.6799825998435705 -1.762093996350118 -12.18924001564242
+
+
+ P-N.skf
+ Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu)
+ August 2010
+ P
+ N
+ 111363bd437a78dd371779557392f7a3
+ $Id$
+ $URL$
+
+
+ P
+ 65db539c29df07cf0111bb857396f319
+ trunk/skful/mio
+
+
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ PN,HPNH,H2PNH2
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/P-O.skf b/skfiles/P-O.skf
new file mode 100644
index 0000000..59c7632
--- /dev/null
+++ b/skfiles/P-O.skf
@@ -0,0 +1,799 @@
+0.02, 619
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+Spline
+102 5
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+3.96 4 0.003994 -0.005402823846536295 -0.004614998558132992 -0.007860131961491176
+4 4.04 0.00377 -0.005809752364602093 -0.005558214393511935 -0.01119941228589085
+4.04 4.08 0.003528 -0.006308166695055324 -0.006902143867818838 0.005782781105055431
+4.08 4.12 0.003265 -0.006832580855176565 -0.006208210135212186 -0.01193171213433729
+4.12 4.16 0.002981 -0.00738650988423836 -0.007640015591332662 0.01069406743229613
+4.16 4.2 0.002674 -0.007946379607869952 -0.006356727499457125 0.01603044240515237
+4.2 4.24 0.002347 -0.008377971684281791 -0.00443307441083884 0.003309162947089985
+4.24 4.28 0.002005 -0.008716733655002865 -0.004035974857188041 0.03323290580650023
+4.28 4.32 0.001652 -0.008880093695706708 -4.802616040800915e-05 0.02000921382689593
+4.32 4.36 0.001298 -0.008787891562170249 0.002353079498819504 0.04298023888592351
+4.36 4.4 0.000953 -0.008393340055612255 0.00751070816513033 0.04244483062940548
+4.4 4.44 0.000632 -0.00758874821538068 0.01260408784065899 0.06849043859645505
+4.44 4.48 0.000353 -0.006251667082864976 0.0208229404722336 0.04296841498477162
+4.48 4.52 0.000139 -0.004379583453159382 0.0259791502704062 0.1815109014644396
+4.52 4.54 1.7e-05 -0.001429999104497657 0.04776045844613849 -0.9380251610627447
+4.54 5 0 -0.0006452109599274191 -0.008521051217627489 0.07386727996167511 -0.173838439629174 0.1307732882219481
+
+
+ P-O.skf
+ Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu)
+ August 2010
+ P
+ O
+ 66db98fc480dbb66b9e0a5dce9ddd119
+ $Id$
+ $URL$
+
+
+ P
+ 65db539c29df07cf0111bb857396f319
+ trunk/skful/mio
+
+
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 9.0
+ 2.3 2.3
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ OPH,H3PO4,H4PO5-
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/P-P.skf b/skfiles/P-P.skf
new file mode 100644
index 0000000..6f7a644
--- /dev/null
+++ b/skfiles/P-P.skf
@@ -0,0 +1,858 @@
+0.02, 619, 3
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+31 19*0.0
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+ -3.102321670262e-01 -3.104852813211e-01 -3.112499654171e-01 -2.635220885892e-02 -2.307787631445e-02 -1.941262789023e+00 -1.982875060288e+00 -1.176078703909e-03 -2.044466922857e-01 -2.784743240810e+00 9.990097542222e-01 9.991896453198e-01 9.997298384284e-01 -2.055278420451e-02 -1.779575815745e-02 9.979052336407e-01 9.993000354196e-01 -1.134066455001e-04 -1.493541988895e-02 9.986690377263e-01
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+ N
+ P
+ 39a7088148305f36515b32f52ef3d32e
+ trunk/skful/mio
+
+
+ P
+ C
+ 929d8077d288c0df126046b2dbd7d5a4
+ trunk/skful/mio
+
+
+ C
+ P
+ d1af2e682fedbee74b9e9aeabb28bf3b
+ trunk/skful/mio
+
+
+ P
+ H
+ 32ce800b317b556c57c70a48513fce84
+ trunk/skful/mio
+
+
+ H
+ P
+ 32ce800b317b556c57c70a48513fce84
+ trunk/skful/mio
+
+
+ P
+ S
+ f80e02fc9535a427eed1a391ddf288bc
+ trunk/skful/mio
+
+
+ S
+ P
+ 2078f0b5373377871f97724a8446da50
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+ td
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ P2,HPPH,H2PPH2
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/P-S.skf b/skfiles/P-S.skf
new file mode 100644
index 0000000..5f6749b
--- /dev/null
+++ b/skfiles/P-S.skf
@@ -0,0 +1,716 @@
+0.02, 500,
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+Spline
+119 6.2
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+5.36 5.4 0.00959 -0.01237205003134534 -0.0009016783839691762 0.00507322919007458
+5.4 5.44 0.009094 -0.01241983280195052 -0.000292890881160226 -0.01153222675191822
+5.44 5.48 0.008595999999999999 -0.01249861876085254 -0.001676758091390414 0.009805677817621327
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+5.52 5.56 0.007589 -0.01268361262059141 -0.001947934895529552 0.007206260257874868
+5.56 5.6 0.007079 -0.01280485736299597 -0.001083183664584567 -0.001134556512904993
+5.6 5.64 0.006565 -0.01289695792742468 -0.001219330446133167 -0.002668034206227796
+5.64 5.68 0.006047 -0.01300731092730523 -0.001539494550880502 0.01180669333778907
+5.68 5.72 0.005525 -0.01307379836335428 -0.0001226913503458131 0.002316260855077129
+5.72 5.76 0.005002 -0.01307249561927758 0.0001552599522634426 -0.005446736758094992
+5.76 5.8 0.004479 -0.01308621915953536 -0.0004983484587079572 0.03509568617729134
+5.8 5.84 0.003957 -0.01295762774258099 0.003713133882567007 -0.04118600795103747
+5.84 5.88 0.003442 -0.01285826987014061 -0.001229187071557493 0.1608983456268214
+5.88 5.92 0.002936 -0.01218429277685647 0.01807861440366109 -0.5242823745562243
+5.92 6.2 0.002444 -0.01325455902243346 -0.04483527054308587 0.3814192232790647 -0.5817022597981274 -0.008765187692644364
+
+
+ P-S.skf
+ Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu)
+ August 2010
+ P
+ S
+ f80e02fc9535a427eed1a391ddf288bc
+ $Id$
+ $URL$
+
+
+ P
+ 65db539c29df07cf0111bb857396f319
+ trunk/skful/mio
+
+
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ HPS,H2PSH
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/S-C.skf b/skfiles/S-C.skf
new file mode 100644
index 0000000..3ca0ea8
--- /dev/null
+++ b/skfiles/S-C.skf
@@ -0,0 +1,635 @@
+0.02, 500,
+20*1.0,
+20*1.0
+20*1.0
+20*1.0
+20*1.0
+20*1.0
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+20*1.0
+20*1.0
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+20*1.0
+20*1.0
+20*1.0
+20*1.0
+20*1.0
+20*1.0
+20*1.0
+20*1.0
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+5*0.0 1.985395986710e-05 1.773666526316e-06 0.0 -8.785483316817e-06 9.261113206170e-06 5*0.0 -1.261567537404e-05 -7.535150630191e-06 0.0 2.191359412270e-05 -1.954927915715e-05
+5*0.0 1.892729191977e-05 1.807760828612e-06 0.0 -8.987560175401e-06 9.202760587599e-06 5*0.0 -1.093413853062e-05 -7.543347311203e-06 0.0 2.208242173224e-05 -1.930853338605e-05
+5*0.0 1.802118258568e-05 1.839953611302e-06 0.0 -9.179184566346e-06 9.138472477482e-06 5*0.0 -9.277458208793e-06 -7.548290130736e-06 0.0 2.223914223146e-05 -1.906155218955e-05
+5*0.0 1.713498640179e-05 1.870294898815e-06 0.0 -9.360625811434e-06 9.068447484628e-06 5*0.0 -7.645615083904e-06 -7.550045771399e-06 0.0 2.238393702936e-05 -1.880854636184e-05
+
+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
+
+
+ S-C.skf
+ Thomas Niehaus (niehaus@phys.uni-paderborn.de)
+ April 1998
+ S
+ C
+ 42a668079b2c4e836f306feaae0a61a7
+ $Id: S-C.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/S-C.skf $
+
+
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ trunk/skful/mio
+
+
+ C
+ d99161caa7e57cbc5980fec10e6ba42a
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+ 2s 2p
+ 0.50 1.14 2.62 6.0
+ 2
+ 2
+ 7.0
+ 2.7 2.7
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ S(CH_3)_2,S_2C
+
+
+ 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.
+
+
+ Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+ J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+
+ Daminelli G., Widany J., Di Carlo A., Lugli P.;
+ J. Chem. Phys.; 115; pp. 4919 (2001)
+
+ Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+ J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+
+ Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+ J. Phys. Chem. B; 107; pp. 2897 (2003)
+
+
+ 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.
+
+
+
diff --git a/skfiles/S-H.skf b/skfiles/S-H.skf
new file mode 100644
index 0000000..f98a936
--- /dev/null
+++ b/skfiles/S-H.skf
@@ -0,0 +1,625 @@
+0.02, 500,
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+7*0.0 -6.106043638699e-05 -4.257105194986e-06 2.334037503875e-05 7*0.0 1.033352375551e-04 6.226654950491e-05 -4.661975930505e-05
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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
+
+
+ S-H.skf
+ Thomas Niehaus (niehaus@phys.uni-paderborn.de)
+ April 1998
+ S
+ H
+ 50ad30730cb40b75770d48b229f94098
+ $Id: S-H.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/S-H.skf $
+
+
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ trunk/skful/mio
+
+
+ H
+ 899f0bca0d424a7e655b640ab49cedc1
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+ 1s
+ 0.50 1.0 2.0
+ 2
+ 2
+ 2.5
+ 3.0
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ SH_2
+
+
+ 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.
+
+
+ Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+ J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+
+ Daminelli G., Widany J., Di Carlo A., Lugli P.;
+ J. Chem. Phys.; 115; pp. 4919 (2001)
+
+ Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+ J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+
+ Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+ J. Phys. Chem. B; 107; pp. 2897 (2003)
+
+
+ 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.
+
+
+
diff --git a/skfiles/S-N.skf b/skfiles/S-N.skf
new file mode 100644
index 0000000..650a477
--- /dev/null
+++ b/skfiles/S-N.skf
@@ -0,0 +1,627 @@
+0.02, 500,
+20*1.0,
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+5*0.0 -9.853532880393e-01 -4.775390299844e-01 0.0 -7.092173844841e-01 -1.289107717788e+00 5*0.0 6.955403875851e-01 7.211032583985e-01 0.0 3.782162412767e-02 7.819665902749e-01
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+5*0.0 1.062465023752e-05 1.960613619317e-06 0.0 -5.944500079807e-06 7.884631197547e-06 5*0.0 9.786640170904e-07 -5.268125163367e-06 0.0 1.330246695619e-05 -1.355200848261e-05
+5*0.0 9.968170842316e-06 1.976864021257e-06 0.0 -5.999190437311e-06 7.726852436417e-06 5*0.0 1.999075853998e-06 -5.254950796648e-06 0.0 1.329177398261e-05 -1.319868350483e-05
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+5*0.0 8.691150962173e-06 2.005410218213e-06 0.0 -6.093115837311e-06 7.401936237827e-06 5*0.0 3.987527644647e-06 -5.222896153296e-06 0.0 1.325301820856e-05 -1.248521339793e-05
+5*0.0 8.070053843372e-06 2.017767002844e-06 0.0 -6.132644114740e-06 7.235085069140e-06 5*0.0 4.955578379768e-06 -5.204105643922e-06 0.0 1.322519617713e-05 -1.212541683092e-05
+5*0.0 7.460219155384e-06 2.028885641784e-06 0.0 -6.167403867150e-06 7.065490871052e-06 5*0.0 5.906189842488e-06 -5.183532253977e-06 0.0 1.319190341833e-05 -1.176380723283e-05
+5*0.0 6.861404907680e-06 2.038794790455e-06 0.0 -6.197530419481e-06 6.893289169028e-06 5*0.0 6.839373202958e-06 -5.161219965204e-06 0.0 1.315325765127e-05 -1.140055229728e-05
+5*0.0 6.273382315218e-06 2.047522431642e-06 0.0 -6.223154937314e-06 6.718612599263e-06 5*0.0 7.755142290004e-06 -5.137212396319e-06 0.0 1.310937558442e-05 -1.103581709173e-05
+
+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
+
+
+ S-N.skf
+ Thomas Niehaus (niehaus@phys.uni-paderborn.de)
+ April 1998
+ S
+ N
+ d20bf5688876eb79279b825fa188b7b4
+ $Id: S-N.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/S-N.skf $
+
+
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ trunk/skful/mio
+
+
+ N
+ 975e42dc6e8766b848a825a7d19a0a43
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+ 2s 2p
+ 0.50 1.2 2.9 7.0
+ 2
+ 2
+ 11.0
+ 2.2 2.2
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ SN_2
+
+
+ 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.
+
+ S-N not well tested. Problems with this bonding type
+ have been reported.
+
+ Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+ J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+
+ Daminelli G., Widany J., Di Carlo A., Lugli P.;
+ J. Chem. Phys.; 115; pp. 4919 (2001)
+
+ Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+ J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+
+ Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+ J. Phys. Chem. B; 107; pp. 2897 (2003)
+
+
+ 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.
+
+
+
diff --git a/skfiles/S-O.skf b/skfiles/S-O.skf
new file mode 100644
index 0000000..0a36503
--- /dev/null
+++ b/skfiles/S-O.skf
@@ -0,0 +1,642 @@
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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
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+2.3 2.4 0.4881107117283117 -1.171997480986175 1.480691956435106 -1.087548390574352
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+4 4.1 0.02661642821018426 -0.03268011020759621 0.002756756271319814 -0.01456156615217866
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+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
+
+
+ S-O.skf
+ Thomas Niehaus (niehaus@phys.uni-paderborn.de)
+ April 1998
+ S
+ O
+ 08d0b2d874c17efa0c36e501a00826b5
+ $Id: S-O.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/S-O.skf $
+
+
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ trunk/skful/mio
+
+
+ O
+ 1307bccbc31ef5eca3b6ffdd0eb53197
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+ 2s 2p
+ 0.50 1.26 3.17 8.0
+ 2
+ 2
+ 9.0
+ 2.3 2.3
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ SO_2
+
+
+ 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.
+
+ Reactions involving SO_3 have wrong energetics.
+
+ Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+ J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+
+ Daminelli G., Widany J., Di Carlo A., Lugli P.;
+ J. Chem. Phys.; 115; pp. 4919 (2001)
+
+ Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+ J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+
+ Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+ J. Phys. Chem. B; 107; pp. 2897 (2003)
+
+
+ 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.
+
+
+
diff --git a/skfiles/S-P.skf b/skfiles/S-P.skf
new file mode 100644
index 0000000..ea26d18
--- /dev/null
+++ b/skfiles/S-P.skf
@@ -0,0 +1,716 @@
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+5.84 5.88 0.003442 -0.01285826987014061 -0.001229187071557493 0.1608983456268214
+5.88 5.92 0.002936 -0.01218429277685647 0.01807861440366109 -0.5242823745562243
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+
+
+ S-P.skf
+ Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu)
+ August 2010
+ S
+ P
+ 2078f0b5373377871f97724a8446da50
+ $Id$
+ $URL$
+
+
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ trunk/skful/mio
+
+
+ P
+ 65db539c29df07cf0111bb857396f319
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 15.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ HPS,H2PSH
+
+
+ For a test set of 35 molecules containing the elements C,H,N,O,P,S the MUE
+ in bond lengths is 0.022/0.021 AA and 2.5/2.7 deg in bond angles for DFTB2/DFTB3.
+ Generally very poor results are found for nonisodesmic reactions. However, a test on
+ phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton
+ affinities of phosphorus containing molecules yield a mean unsigned error of
+ about 3 kcal/mol.
+
+
+ Gaus,M and Cui,Q and Elstner,M; J. Chem. Theory Comput. 2011; 7; 931-948.
+
+ Yang,Y and Yu,H and York,D and Elstner,M and Cui,Q; J. Chem. Theory Comput. 2008; 4; 2067-2084.
+
+
+ Several publications appeared using phosphorus parameters showing
+ good performance for geometrical properties but also
+ severe drawbacks for energetic properties of small phosphorus compounds.
+ The rising demand of the community lead us to publish phosphorus
+ parameters even though we consider them on a developmental stage.
+ For avoiding excessive d-orbital contribution, epsilon_d of P was shifted.
+
+
+
diff --git a/skfiles/S-S.skf b/skfiles/S-S.skf
new file mode 100644
index 0000000..f21a0dc
--- /dev/null
+++ b/skfiles/S-S.skf
@@ -0,0 +1,675 @@
+0.02, 500,3
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+ S-S.skf
+ Thomas Niehaus (niehaus@phys.uni-paderborn.de)
+ April 1998
+ S
+ eb3d816f3f94b96840b2ff6ec82364ab
+ $Id: S-S.skf 2622 2007-07-27 14:04:01Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/mio-1-1/S-S.skf $
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+ trunk/skful/mio
+
+
+ N
+ S
+ d33505d190fa3618505d1c273921a957
+ trunk/skful/mio
+
+
+ S
+ C
+ 42a668079b2c4e836f306feaae0a61a7
+ trunk/skful/mio
+
+
+ C
+ S
+ 7509e94aebc7bac312da7496a0889d6d
+ trunk/skful/mio
+
+
+ S
+ H
+ 50ad30730cb40b75770d48b229f94098
+ trunk/skful/mio
+
+
+ H
+ S
+ 50ad30730cb40b75770d48b229f94098
+ trunk/skful/mio
+
+
+
+
+ twocnt
+ pbe
+ dense
+
+ 3s 3p 3d
+ 0.50 1.19 2.83 6.73 16.0
+ 2
+ 2
+ 9.0
+ 3.8 3.8 4.4
+
+ td
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ S2O from 2.966 a.u.-3.766 a.u.; S2H2 from 3.766 a.u.-5.266 a.u.
+
+
+ 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.
+
+ Blank
+
+ Niehaus T.A., Elstner M., Frauenheim T., Suhai S.;
+ J. Mol. Struct.-THEOCHEM;541; pp. 185 (2001)
+
+ Daminelli G., Widany J., Di Carlo A., Lugli P.;
+ J. Chem. Phys.; 115; pp. 4919 (2001)
+
+ Fabian J., Diaz L.A., Seifert G., Niehaus T.A.;
+ J. Mol. Struct.-THEOCHEM; 594; pp. 41 (2002)
+
+ Joswig J.O., Seifert G., Niehaus T.A., Springborg M.;
+ J. Phys. Chem. B; 107; pp. 2897 (2003)
+
+
+ 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.
+
+
+