From cfecbe19621396c8f2a718ab2eacc4ce956763a2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?B=C3=A1lint=20Aradi?= Date: Sun, 15 Dec 2024 21:52:35 +0100 Subject: [PATCH] Release auorgap-1-1 --- .github/workflows/release.yml | 49 ++ CHANGELOG.md | 5 + LICENSE | 428 +++++++++++++ README | 109 ++++ RELEASE.md | 12 + extras/spinw.txt | 27 + skfiles/Au-Au.skf | 1081 +++++++++++++++++++++++++++++++++ skfiles/Au-C.skf | 952 +++++++++++++++++++++++++++++ skfiles/Au-H.skf | 941 ++++++++++++++++++++++++++++ skfiles/Au-N.skf | 906 +++++++++++++++++++++++++++ skfiles/Au-O.skf | 906 +++++++++++++++++++++++++++ skfiles/Au-P.skf | 969 +++++++++++++++++++++++++++++ skfiles/Au-S.skf | 975 +++++++++++++++++++++++++++++ skfiles/C-Au.skf | 952 +++++++++++++++++++++++++++++ skfiles/C-C.skf | 656 ++++++++++++++++++++ skfiles/C-H.skf | 612 +++++++++++++++++++ skfiles/C-N.skf | 625 +++++++++++++++++++ skfiles/C-O.skf | 625 +++++++++++++++++++ skfiles/C-P.skf | 690 +++++++++++++++++++++ skfiles/C-S.skf | 615 +++++++++++++++++++ skfiles/H-Au.skf | 941 ++++++++++++++++++++++++++++ skfiles/H-C.skf | 612 +++++++++++++++++++ skfiles/H-H.skf | 627 +++++++++++++++++++ skfiles/H-N.skf | 641 +++++++++++++++++++ skfiles/H-O.skf | 603 ++++++++++++++++++ skfiles/H-P.skf | 622 +++++++++++++++++++ skfiles/H-S.skf | 605 ++++++++++++++++++ skfiles/N-Au.skf | 906 +++++++++++++++++++++++++++ skfiles/N-C.skf | 625 +++++++++++++++++++ skfiles/N-H.skf | 641 +++++++++++++++++++ skfiles/N-N.skf | 655 ++++++++++++++++++++ skfiles/N-O.skf | 639 +++++++++++++++++++ skfiles/N-P.skf | 689 +++++++++++++++++++++ skfiles/N-S.skf | 607 ++++++++++++++++++ skfiles/O-Au.skf | 906 +++++++++++++++++++++++++++ skfiles/O-C.skf | 625 +++++++++++++++++++ skfiles/O-H.skf | 603 ++++++++++++++++++ skfiles/O-N.skf | 639 +++++++++++++++++++ skfiles/O-O.skf | 650 ++++++++++++++++++++ skfiles/O-P.skf | 680 +++++++++++++++++++++ skfiles/O-S.skf | 622 +++++++++++++++++++ skfiles/P-Au.skf | 969 +++++++++++++++++++++++++++++ skfiles/P-C.skf | 690 +++++++++++++++++++++ skfiles/P-H.skf | 622 +++++++++++++++++++ skfiles/P-N.skf | 689 +++++++++++++++++++++ skfiles/P-O.skf | 680 +++++++++++++++++++++ skfiles/P-P.skf | 739 ++++++++++++++++++++++ skfiles/P-S.skf | 697 +++++++++++++++++++++ skfiles/S-Au.skf | 975 +++++++++++++++++++++++++++++ skfiles/S-C.skf | 615 +++++++++++++++++++ skfiles/S-H.skf | 605 ++++++++++++++++++ skfiles/S-N.skf | 607 ++++++++++++++++++ skfiles/S-O.skf | 622 +++++++++++++++++++ skfiles/S-P.skf | 697 +++++++++++++++++++++ skfiles/S-S.skf | 655 ++++++++++++++++++++ 55 files changed, 36135 insertions(+) create mode 100644 .github/workflows/release.yml create mode 100644 CHANGELOG.md create mode 100644 LICENSE create mode 100644 README create mode 100644 RELEASE.md create mode 100644 extras/spinw.txt create mode 100644 skfiles/Au-Au.skf create mode 100644 skfiles/Au-C.skf create mode 100644 skfiles/Au-H.skf create mode 100644 skfiles/Au-N.skf create mode 100644 skfiles/Au-O.skf create mode 100644 skfiles/Au-P.skf create mode 100644 skfiles/Au-S.skf create mode 100644 skfiles/C-Au.skf create mode 100644 skfiles/C-C.skf create mode 100644 skfiles/C-H.skf create mode 100644 skfiles/C-N.skf create mode 100644 skfiles/C-O.skf create mode 100644 skfiles/C-P.skf create mode 100644 skfiles/C-S.skf create mode 100644 skfiles/H-Au.skf create mode 100644 skfiles/H-C.skf create mode 100644 skfiles/H-H.skf create mode 100644 skfiles/H-N.skf create mode 100644 skfiles/H-O.skf create mode 100644 skfiles/H-P.skf create mode 100644 skfiles/H-S.skf create mode 100644 skfiles/N-Au.skf create mode 100644 skfiles/N-C.skf create mode 100644 skfiles/N-H.skf create mode 100644 skfiles/N-N.skf create mode 100644 skfiles/N-O.skf create mode 100644 skfiles/N-P.skf create mode 100644 skfiles/N-S.skf create mode 100644 skfiles/O-Au.skf create mode 100644 skfiles/O-C.skf create mode 100644 skfiles/O-H.skf create mode 100644 skfiles/O-N.skf create mode 100644 skfiles/O-O.skf create mode 100644 skfiles/O-P.skf create mode 100644 skfiles/O-S.skf create mode 100644 skfiles/P-Au.skf create mode 100644 skfiles/P-C.skf create mode 100644 skfiles/P-H.skf create mode 100644 skfiles/P-N.skf create mode 100644 skfiles/P-O.skf create mode 100644 skfiles/P-P.skf create mode 100644 skfiles/P-S.skf create mode 100644 skfiles/S-Au.skf create mode 100644 skfiles/S-C.skf create mode 100644 skfiles/S-H.skf create mode 100644 skfiles/S-N.skf create mode 100644 skfiles/S-O.skf create mode 100644 skfiles/S-P.skf create mode 100644 skfiles/S-S.skf diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml new file mode 100644 index 0000000..0d93025 --- /dev/null +++ b/.github/workflows/release.yml @@ -0,0 +1,49 @@ +name: release + +on: + push: + tags: + - v[0-9]*-[0-9]* + +env: + SKF_SET_NAME: "${{ github.event.repository.name }}" + +jobs: + + skf-archive: + + runs-on: ubuntu-latest + + steps: + + - name: Checkout sk set + uses: actions/checkout@v4 + + - name: Get version number + run: | + GIT_TAG=$(git describe --tags --match 'v[0-9]*-[0-9]*') + SKF_SET_VERSION=${GIT_TAG#v}" + echo "SKF_SET_VERSION=${SKF_SET_VERSION} >> ${GITHUB_ENV} + echo "ARCHIVE_NAME=${SKF_SET_NAME}-${SKF_SET_VERSION}" >> ${GITHUB_ENV} + + - name: Create archive + run: | + mkdir -p _build/${ARCHIVE_NAME} + cp $(find . -maxdepth 1 -not -type 'd') _build/${ARCHIVE_NAME} + cp -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.ARCHIVE_NAME }} + preserve_order: True + files: | + ${{ env.ARCHIVE_NAME }}.tar.xz + ${{ env.ARCHIVE_NAME }}-extras.tar.xz + body_path: RELEASE.md + + diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 0000000..ffcbf60 --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,5 @@ +# Changelog + +## auorgap-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 + +======================================================================= + +Creative Commons Corporation ("Creative Commons") is not a law firm and +does not provide legal services or legal advice. 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Except for the limited purpose of indicating that +material is shared under a Creative Commons public license or as +otherwise permitted by the Creative Commons policies published at +creativecommons.org/policies, Creative Commons does not authorize the +use of the trademark "Creative Commons" or any other trademark or logo +of Creative Commons without its prior written consent including, +without limitation, in connection with any unauthorized modifications +to any of its public licenses or any other arrangements, +understandings, or agreements concerning use of licensed material. For +the avoidance of doubt, this paragraph does not form part of the +public licenses. + +Creative Commons may be contacted at creativecommons.org. + diff --git a/README b/README new file mode 100644 index 0000000..dba0726 --- /dev/null +++ b/README @@ -0,0 +1,109 @@ +========================================== +Gold parametrization for organic molecules +========================================== + +(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie +[original mio set] + +(c) 2017, Thomas Frauenheim, Universität Bremen +[extension with Au, recalculating all tables for consistency] + +All rights reserved + +This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 +International License. To view a copy of this license, consult the LICENSE file +or visit http://creativecommons.org/licenses/by-sa/4.0/ . + +NOTE: The rights holder(s) for this work explicitly require that the attribution +conditions of this license are enforced. Use in part or in whole of this data is +permitted only under the condition that the scientific background of the +Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The +required references are specified in this file and must be included in resulting works. + + +General information +=================== + +This set was designed to describe the optical excitations of thiolates on gold +nanoclusters. It is an extension of the mio-1-1 set with Au. + +Note: This set assumes that you use shell resolved SCC in DFTB. In case you use +the DFTB+ code, you can achieve it by setting `OrbitalResolvedSCC = Yes`. + + +Maximal angular momenta +----------------------- +C: p +H: s +N: p +O: p +P: d +S: d +Au: d + + +Spin constants +-------------- + +Note, the calculation of the spin constants follows here for all elements the +convention as used for the Hubbard U values: For non-occupied atomic orbitals +(orbitals above HOMO) the corresponding value of the HOMO is used. + +H: + -0.07174 +C: + -0.03062 -0.02505 + -0.02505 -0.02265 +N: + -0.03318 -0.02755 + -0.02755 -0.02545 +O: + -0.03524 -0.02956 + -0.02956 -0.02785 + +P: + -0.0206 -0.0161 0.0002 + -0.0161 -0.0149 -0.0002 + 0.0002 -0.0002 -2.6293 + +S: + -0.02137 -0.01699 -0.01699 + -0.01699 -0.01549 -0.01549 + -0.01699 -0.01549 -0.01549 + +Au: + -0.01304 -0.01304 -0.00525 + -0.01304 -0.01304 -0.00525 + -0.00525 -0.00525 -0.01082 + + + +Relevant publications +===================== + +[PRB98] M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, +Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998). + +[JMS01] T.A. Niehaus, M. Elstner, Th. Frauenheim, and S. Suhai, +J. Mol. Struct. (Theochem) 541, 185 (2001). + +[JCC15] A. Fihey, C. Hettich, J. Touzeau, F. Maurel, A. Perrier, C. Köhler, +B. Aradi, and T. Frauenheim, J. Comp. Chem. 36, 2075 (2015). + +[CS20] V.Q. Vuong, J.M.L. Madridejos, B. Aradi, B.G. Sumpter, +G.F. Metha, and S. Irle, Chem. Sci., 11, 13113-13128 (2020) + + +Required references +=================== + +C,H,N,O - C,H,N,O: [PRB98] +C,H,N,O,S - S: [JMS01] +Au - C,H,N,O,S,Au: [JCC15] +Au - P: [CS20] + +Notes +===== +This parameter set is auorg^{alpha}' according to the published paper [CS20]. +To switch from auorg^{alpha}' to auorg^{alpha}, one can simply modify +the P 3d-orbital energy according to Table 1 in the same paper. diff --git a/RELEASE.md b/RELEASE.md new file mode 100644 index 0000000..6e2142d --- /dev/null +++ b/RELEASE.md @@ -0,0 +1,12 @@ +# Parameter set auorgap-1-1 + +Density Functional Tight Binding (DFTB) parameter set extending the auorg set with P. + +Before applying it in your work, **consult the [README](README) file to ensure correct usage**. + + +## License Information + +The parameter set is distributed under the [Creative Commons Attribution-ShareAlike 4.0 International (CC-BY-SA)](LICENSE) license. + +**Important Note:** The creators of this work require that you **adhere to the attribution requirements** specified by this license. If you use this data, either in part or in full, in any research or publication, you must properly cite the scientific references associated with this material. **The necessary citations are listed in the [README](README) file and must be included in all resulting publications.** diff --git a/extras/spinw.txt b/extras/spinw.txt new file mode 100644 index 0000000..b6ee18a --- /dev/null +++ b/extras/spinw.txt @@ -0,0 +1,27 @@ +H: + -0.07174 +C: + -0.03062 -0.02505 + -0.02505 -0.02265 +N: + -0.03318 -0.02755 + -0.02755 -0.02545 +O: + -0.03524 -0.02956 + -0.02956 -0.02785 + +P: + -0.0206 -0.0161 0.0002 + -0.0161 -0.0149 -0.0002 + 0.0002 -0.0002 -2.6293 + +S: + -0.02137 -0.01699 -0.01699 + -0.01699 -0.01549 -0.01549 + -0.01699 -0.01549 -0.01549 + +Au: + -0.01304 -0.01304 -0.00525 + -0.01304 -0.01304 -0.00525 + -0.00525 -0.00525 -0.01082 + diff --git a/skfiles/Au-Au.skf b/skfiles/Au-Au.skf new file mode 100644 index 0000000..545571d --- /dev/null +++ b/skfiles/Au-Au.skf @@ -0,0 +1,1081 @@ 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Fihey, C. Hettich et al. + 2015 + Au + 9d28db709409e53922ad8ac766db05a6 + $Id: Au-Au.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/Au-Au.skf $ + + + Au + C + 50519290e42eec65c95206a054d6c637 + trunk/skful/auorgap + + + Au + H + 73c08e0f06713c2666f02b5559fa3f4f + trunk/skful/auorgap + + + Au + N + 55572ab4543cd7a4bf454157e0db309b + trunk/skful/auorgap + + + Au + O + 6c5684bed7cd822254acafd4407442e7 + trunk/skful/auorgap + + + Au + S + 0768d1e0eaa79dc40ae1b754e5abcdd1 + trunk/skful/auorgap + + + C + Au + ba7558ca5c071547deea0224663df750 + trunk/skful/auorgap + + + H + Au + c2a9e8128a77b182f6e011551c65736f + trunk/skful/auorgap + + + N + Au + 672ccae9d1480de9c3eda0a6b8a83a4a + trunk/skful/auorgap + + + O + Au + 82cfc8fb5fb546b9ea37425638a2ffce + trunk/skful/auorgap + + + S + Au + 87d6b22aaefbef499631bba4ed242de5 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + ang + + + spline + yes + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015). + DOI:10.1002/jcc.24046 + + + + + + diff --git a/skfiles/Au-C.skf b/skfiles/Au-C.skf new file mode 100644 index 0000000..09c10c1 --- /dev/null +++ b/skfiles/Au-C.skf @@ -0,0 +1,952 @@ +0.020000 769 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Fihey, C. Hettich et al. + 2015 + Au + C + 50519290e42eec65c95206a054d6c637 + $Id: Au-C.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/Au-C.skf $ + + + C + d0f336538f4c75699bdc3607978bdd9d + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 2.7 + + + + spline + yes + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015). + DOI:10.1002/jcc.24046 + + + + + + diff --git a/skfiles/Au-H.skf b/skfiles/Au-H.skf new file mode 100644 index 0000000..92e1bd8 --- /dev/null +++ b/skfiles/Au-H.skf @@ -0,0 +1,941 @@ +0.020000 769 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Fihey, C. Hettich et al. + 2015 + Au + H + 73c08e0f06713c2666f02b5559fa3f4f + $Id: Au-H.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/Au-H.skf $ + + + H + 21042b6dc278d2375dd4c9d196ec67a5 + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.50 + 3.0 + + + + spline + yes + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015). + DOI:10.1002/jcc.24046 + + + + + + diff --git a/skfiles/Au-N.skf b/skfiles/Au-N.skf new file mode 100644 index 0000000..6836678 --- /dev/null +++ b/skfiles/Au-N.skf @@ -0,0 +1,906 @@ +0.020000 719 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Fihey, C. Hettich et al. + 2015 + Au + N + 55572ab4543cd7a4bf454157e0db309b + $Id: Au-N.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/Au-N.skf $ + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 2.2 + + + + spline + yes + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015). + DOI:10.1002/jcc.24046 + + + + + + diff --git a/skfiles/Au-O.skf b/skfiles/Au-O.skf new file mode 100644 index 0000000..a8a09c1 --- /dev/null +++ b/skfiles/Au-O.skf @@ -0,0 +1,906 @@ +0.020000 719 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Fihey, C. Hettich et al. + 2015 + Au + O + 6c5684bed7cd822254acafd4407442e7 + $Id: Au-O.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/Au-O.skf $ + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 2.3 + + + + spline + yes + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015). + DOI:10.1002/jcc.24046 + + + + + + diff --git a/skfiles/Au-P.skf b/skfiles/Au-P.skf new file mode 100644 index 0000000..1d08877 --- /dev/null +++ b/skfiles/Au-P.skf @@ -0,0 +1,969 @@ +0.020000 819 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Vuong et al. + 2020 + Au + P + 1570b6378b72a973175d0dc4cc8c3e28 + $Id: Au-P.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/Au-P.skf $ + + + P + 8cb996639d9f6b83eb041ed0e06e6bb4 + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + 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 + TPSS + phosphine-ligated gold clusters + + + + Blank + + V.Q. Vuong et al, Chem. Sci. 2020, 11, 13113-13128 + DOI:10.1039/D0SC04514D + + + This parameter set is auorg^{alpha}' according to the published paper, V.Q. Vuong et al, Chem. Sci. 2020, 11, 13113-13128. + To switch from auorg^{alpha}' to auorg^{alpha}, one can simply modify the P 3d-orbital energy according to Table 1 in the same paper. + + + diff --git a/skfiles/Au-S.skf b/skfiles/Au-S.skf new file mode 100644 index 0000000..a23a76d --- /dev/null +++ b/skfiles/Au-S.skf @@ -0,0 +1,975 @@ +0.020000 769 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Fihey, C. Hettich et al. + 2015 + Au + S + 0768d1e0eaa79dc40ae1b754e5abcdd1 + $Id: Au-S.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/Au-S.skf $ + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + 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 + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. 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Fihey, C. Hettich et al. + 2015 + C + Au + ba7558ca5c071547deea0224663df750 + $Id: C-Au.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/C-Au.skf $ + + + C + d0f336538f4c75699bdc3607978bdd9d + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 2.7 + + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + + spline + yes + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015). + DOI:10.1002/jcc.24046 + + + + + + diff --git a/skfiles/C-C.skf b/skfiles/C-C.skf new file mode 100644 index 0000000..c077b4e --- /dev/null +++ b/skfiles/C-C.skf @@ -0,0 +1,656 @@ +0.020000 500 + 0.000000000000E+00 -1.943551799182E-01 -5.048917654803E-01 -4.547905708580E-02 0.000000000000E+00 3.646664973641E-01 3.646664973641E-01 0.000000000000E+00 2.000000000000E+00 2.000000000000E+00 + 1.201000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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 + d0f336538f4c75699bdc3607978bdd9d + $Id: C-C.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/C-C.skf $ + + + C + S + 1501510ccae65a04ad99cc7d7600538c + trunk/skful/auorgap + + + S + C + fd9ce7a200db3de97788a3bbef53d92c + trunk/skful/auorgap + + + C + O + 29010a8907d6b59d28e1df0af69d3a36 + trunk/skful/auorgap + + + O + C + 99b434014088cee890c9ba86abe98a02 + trunk/skful/auorgap + + + C + N + 7b4ac7916fe85d802d3f8c3f32add453 + trunk/skful/auorgap + + + N + C + 0a576b4c3b94f446e45cb94533cb70d1 + trunk/skful/auorgap + + + C + H + 915823f4a745c218e5657921d9be83db + trunk/skful/auorgap + + + H + C + def47dfc8c21c3ccd555816d029a9d28 + trunk/skful/auorgap + + + + + 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..ae7d2e3 --- /dev/null +++ b/skfiles/C-H.skf @@ -0,0 +1,612 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-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 + C + H + 915823f4a745c218e5657921d9be83db + $Id: C-H.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/C-H.skf $ + + + C + d0f336538f4c75699bdc3607978bdd9d + trunk/skful/auorgap + + + H + 21042b6dc278d2375dd4c9d196ec67a5 + trunk/skful/auorgap + + + + + 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..9b32ab0 --- /dev/null +++ b/skfiles/C-N.skf @@ -0,0 +1,625 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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(elstner@phys.uni-paderborn.de) + April 1997 + C + N + 7b4ac7916fe85d802d3f8c3f32add453 + $Id: C-N.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/C-N.skf $ + + + C + d0f336538f4c75699bdc3607978bdd9d + trunk/skful/auorgap + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + + + 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..e0c657d --- /dev/null +++ b/skfiles/C-O.skf @@ -0,0 +1,625 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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+ April 1997 + C + O + 29010a8907d6b59d28e1df0af69d3a36 + $Id: C-O.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/C-O.skf $ + + + C + d0f336538f4c75699bdc3607978bdd9d + trunk/skful/auorgap + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + + + 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..dbb34d2 --- /dev/null +++ b/skfiles/C-P.skf @@ -0,0 +1,690 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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8cb996639d9f6b83eb041ed0e06e6bb4 + trunk/skful/auorgap + + + + + 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..6f6a93a --- /dev/null +++ b/skfiles/C-S.skf @@ -0,0 +1,615 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-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 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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 + 1501510ccae65a04ad99cc7d7600538c + $Id: C-S.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/C-S.skf $ + + + C + d0f336538f4c75699bdc3607978bdd9d + trunk/skful/auorgap + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + + + 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-Au.skf b/skfiles/H-Au.skf new file mode 100644 index 0000000..da66c39 --- /dev/null +++ b/skfiles/H-Au.skf @@ -0,0 +1,941 @@ +0.020000 769 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 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Fihey, C. Hettich et al. + 2015 + H + Au + c2a9e8128a77b182f6e011551c65736f + $Id: H-Au.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/H-Au.skf $ + + + H + 21042b6dc278d2375dd4c9d196ec67a5 + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.50 + 3.0 + + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + + spline + yes + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. 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trunk/skful/auorgap + + + + + 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..c683cea --- /dev/null +++ b/skfiles/H-H.skf @@ -0,0 +1,627 @@ +0.020000 500 + 0.000000000000E+00 0.000000000000E+00 -2.386005440483E-01 -4.106144209689E-02 0.000000000000E+00 0.000000000000E+00 4.196174261214E-01 0.000000000000E+00 0.000000000000E+00 1.000000000000E+00 + 1.008000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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trunk/skful/auorgap + + + C + H + 915823f4a745c218e5657921d9be83db + trunk/skful/auorgap + + + H + C + def47dfc8c21c3ccd555816d029a9d28 + trunk/skful/auorgap + + + + + 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..d21b8df --- /dev/null +++ b/skfiles/H-N.skf @@ -0,0 +1,641 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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(elstner@phys.uni-paderborn.de) + April 1997 + H + N + 5d5dd2abf8dca3d5640b252efa160430 + $Id: H-N.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/H-N.skf $ + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + H + 21042b6dc278d2375dd4c9d196ec67a5 + trunk/skful/auorgap + + + + + 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..40c6cd1 --- /dev/null +++ b/skfiles/H-O.skf @@ -0,0 +1,603 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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 + 8c8e37caed08b064295f78705600217e + $Id: H-O.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/H-O.skf $ + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + H + 21042b6dc278d2375dd4c9d196ec67a5 + trunk/skful/auorgap + + + + + 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..692f184 --- /dev/null +++ b/skfiles/H-P.skf @@ -0,0 +1,622 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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8cb996639d9f6b83eb041ed0e06e6bb4 + trunk/skful/auorgap + + + + + 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..7e227bb --- /dev/null +++ b/skfiles/H-S.skf @@ -0,0 +1,605 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-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 + f5a28a4d80d761a7d9a8659294f570a4 + $Id: H-S.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/H-S.skf $ + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + H + 21042b6dc278d2375dd4c9d196ec67a5 + trunk/skful/auorgap + + + + + 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-Au.skf b/skfiles/N-Au.skf new file mode 100644 index 0000000..1f76153 --- /dev/null +++ b/skfiles/N-Au.skf @@ -0,0 +1,906 @@ +0.020000 719 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 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Fihey, C. Hettich et al. + 2015 + N + Au + 672ccae9d1480de9c3eda0a6b8a83a4a + $Id: N-Au.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/N-Au.skf $ + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 2.2 + + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + + spline + yes + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015). + DOI:10.1002/jcc.24046 + + + + + + diff --git a/skfiles/N-C.skf b/skfiles/N-C.skf new file mode 100644 index 0000000..79d82f1 --- /dev/null +++ b/skfiles/N-C.skf @@ -0,0 +1,625 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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+ $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/N-C.skf $ + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + C + d0f336538f4c75699bdc3607978bdd9d + trunk/skful/auorgap + + + + + 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..b6cce88 --- /dev/null +++ b/skfiles/N-H.skf @@ -0,0 +1,641 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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2.134041867804926 + + + N-H.skf + Marcus Elstner (elstner@phys.uni-paderborn.de) + April 1997 + N + H + 30a33ba921ddc0deed0684e7fdc15127 + $Id: N-H.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/N-H.skf $ + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + H + 21042b6dc278d2375dd4c9d196ec67a5 + trunk/skful/auorgap + + + + + 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..857594e --- /dev/null +++ b/skfiles/N-N.skf @@ -0,0 +1,655 @@ +0.020000 500 + 0.000000000000E+00 -2.607280834222E-01 -6.400000000000E-01 -1.273410593652E-02 0.000000000000E+00 4.308879578818E-01 4.308879578818E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 + 1.400700000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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..ad58da1 --- /dev/null +++ b/skfiles/N-O.skf @@ -0,0 +1,639 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-0.03722093553407563 -0.1418744524960229 0.6760223635346025 0.7884464117499939 -3.630054322887417 + + + N-O.skf + Marcus Elstner (elstner@phys.uni-paderborn.de) + April 1997 + N + O + 524ed2e265959bd0ef0beaa56c65c70f + $Id: N-O.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/N-O.skf $ + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + + + 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..c5ad98c --- /dev/null +++ b/skfiles/N-P.skf @@ -0,0 +1,689 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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 + 2b7857dbbebe08a6d98ecd8334e6ac93 + $Id: N-P.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/N-P.skf $ + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + P + 8cb996639d9f6b83eb041ed0e06e6bb4 + trunk/skful/auorgap + + + + + 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..9404fa0 --- /dev/null +++ b/skfiles/N-S.skf @@ -0,0 +1,607 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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 + + + N-S.skf + Thomas Niehaus (niehaus@phys.uni-paderborn.de) + April 1998 + N + S + aedf8d7fa9964b03ff395fb1717c550a + $Id: N-S.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/N-S.skf $ + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + + + 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-Au.skf b/skfiles/O-Au.skf new file mode 100644 index 0000000..6ac9c37 --- /dev/null +++ b/skfiles/O-Au.skf @@ -0,0 +1,906 @@ +0.020000 719 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 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Fihey, C. Hettich et al. + 2015 + O + Au + 82cfc8fb5fb546b9ea37425638a2ffce + $Id: O-Au.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/O-Au.skf $ + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 2.3 + + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + + spline + yes + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. 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-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 + + + O-C.skf + Marcus Elstner (elstner@phys.uni-paderborn.de) + April 1997 + O + C + 99b434014088cee890c9ba86abe98a02 + $Id: O-C.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/O-C.skf $ + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + C + d0f336538f4c75699bdc3607978bdd9d + trunk/skful/auorgap + + + + + 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..5b6eb0b --- /dev/null +++ b/skfiles/O-H.skf @@ -0,0 +1,603 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-0.0003607233453363208 -0.03192618831419139 0.0496711689724826 -0.020760701885977 + + + O-H.skf + Marcus Elstner (elstner@phys.uni-paderborn.de) + April 1997 + O + H + ea8d63208849febbd73978e3f00f3cca + $Id: O-H.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/O-H.skf $ + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + H + 21042b6dc278d2375dd4c9d196ec67a5 + trunk/skful/auorgap + + + + + 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..61cb5af --- /dev/null +++ b/skfiles/O-N.skf @@ -0,0 +1,639 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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 + df4c416b13bf545854e0cb80507db35e + $Id: O-N.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/O-N.skf $ + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + + + 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..f42e4aa --- /dev/null +++ b/skfiles/O-O.skf @@ -0,0 +1,650 @@ +0.020000 500 + 0.000000000000E+00 -3.321317735288E-01 -8.788325840767E-01 0.000000000000E+00 0.000000000000E+00 4.954041702122E-01 4.954041702122E-01 0.000000000000E+00 4.000000000000E+00 2.000000000000E+00 + 1.601000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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151c004a6009fe4697fab82ac03fb144 + trunk/skful/auorgap + + + S + O + a2400f0fd097eb7c1cb8b1dbe78891f7 + trunk/skful/auorgap + + + O + N + df4c416b13bf545854e0cb80507db35e + trunk/skful/auorgap + + + N + O + 524ed2e265959bd0ef0beaa56c65c70f + trunk/skful/auorgap + + + O + C + 99b434014088cee890c9ba86abe98a02 + trunk/skful/auorgap + + + C + O + 29010a8907d6b59d28e1df0af69d3a36 + trunk/skful/auorgap + + + O + H + ea8d63208849febbd73978e3f00f3cca + trunk/skful/auorgap + + + H + O + 8c8e37caed08b064295f78705600217e + trunk/skful/auorgap + + + + + 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..5864547 --- /dev/null +++ b/skfiles/O-P.skf @@ -0,0 +1,680 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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svn+ssh://svn/slako/tags/skful/auorgap-1-1/O-P.skf $ + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + P + 8cb996639d9f6b83eb041ed0e06e6bb4 + trunk/skful/auorgap + + + + + 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..a50c33f --- /dev/null +++ b/skfiles/O-S.skf @@ -0,0 +1,622 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-83.9129966972161 + + + O-S.skf + Thomas Niehaus (niehaus@phys.uni-paderborn.de) + April 1998 + O + S + 151c004a6009fe4697fab82ac03fb144 + $Id: O-S.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/O-S.skf $ + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + + + 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-Au.skf b/skfiles/P-Au.skf new file mode 100644 index 0000000..71b05cc --- /dev/null +++ b/skfiles/P-Au.skf @@ -0,0 +1,969 @@ +0.020000 819 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 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Vuong et al. + 2020 + P + Au + e5b5091c9abe993f4837cb333a033b9c + $Id: P-Au.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/P-Au.skf $ + + + P + 8cb996639d9f6b83eb041ed0e06e6bb4 + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + 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 + + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + + spline + yes + TPSS + phosphine-ligated gold clusters + + + + Blank + + V.Q. Vuong et al, Chem. Sci. 2020, 11, 13113-13128 + DOI:10.1039/D0SC04514D + + + This parameter set is auorg^{alpha}' according to the published paper, V.Q. Vuong et al, Chem. Sci. 2020, 11, 13113-13128. + To switch from auorg^{alpha}' to auorg^{alpha}, one can simply modify the P 3d-orbital energy according to Table 1 in the same paper. + + + diff --git a/skfiles/P-C.skf b/skfiles/P-C.skf new file mode 100644 index 0000000..a40a195 --- /dev/null +++ b/skfiles/P-C.skf @@ -0,0 +1,690 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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..50168a7 --- /dev/null +++ b/skfiles/P-H.skf @@ -0,0 +1,622 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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+ 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..bc03ec0 --- /dev/null +++ b/skfiles/P-N.skf @@ -0,0 +1,689 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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 + f9abdf53df8a9355fe0f60448ed14c61 + $Id: P-N.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/P-N.skf $ + + + P + 8cb996639d9f6b83eb041ed0e06e6bb4 + trunk/skful/auorgap + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + + + 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..d1ce710 --- /dev/null +++ b/skfiles/P-O.skf @@ -0,0 +1,680 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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+ P-O.skf + Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu) + August 2010 + P + O + f1a1d720923b766595f17714289cefa6 + $Id: P-O.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/P-O.skf $ + + + P + 8cb996639d9f6b83eb041ed0e06e6bb4 + trunk/skful/auorgap + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + + + 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..79d36f5 --- /dev/null +++ b/skfiles/P-P.skf @@ -0,0 +1,739 @@ +0.020000 500 + 1.204370000000E-01 -2.027650507946E-01 -5.106391503833E-01 -7.473508069495E-03 2.893555519190E-01 2.893555519190E-01 2.893555519190E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 + 3.206500000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-0.06141441991293811 +5.6 5.7 0.000103 -0.002194054330087061 0.004567064951305899 0.1494206495130626 -0.732315155304779 -0.5454350486937756 + + + P-P.skf + Marcus Elstner (marcus.elstner@kit.edu), Michael Gaus (michael.gaus@kit.edu) + August 2010 + P + 8cb996639d9f6b83eb041ed0e06e6bb4 + $Id: P-P.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/P-P.skf $ + + + P + O + f1a1d720923b766595f17714289cefa6 + trunk/skful/auorgap + + + O + P + f286c8ce1f7c795ca6ab5381f6b912ae + trunk/skful/auorgap + + + P + N + f9abdf53df8a9355fe0f60448ed14c61 + trunk/skful/auorgap + + + N + P + 2b7857dbbebe08a6d98ecd8334e6ac93 + trunk/skful/auorgap + + + P + C + 7dde53c9163083dd031f76155be1cdaa + trunk/skful/auorgap + + + C + P + af60ee67f4156ec152657ce0f8381c5f + trunk/skful/auorgap + + + P + H + 487a803a9288c671fa0970bf3edc7a8b + trunk/skful/auorgap + + + H + P + 05a26e096f4acf28ca22b0b8bbf61cab + trunk/skful/auorgap + + + P + S + 15c012856b8c7382ad19a6abb3a0bf17 + trunk/skful/auorgap + + + S + P + 4c3028fcd60596585d931be425237356 + trunk/skful/auorgap + + + + + 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..ce8a0e0 --- /dev/null +++ b/skfiles/P-S.skf @@ -0,0 +1,697 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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(michael.gaus@kit.edu) + August 2010 + P + S + 15c012856b8c7382ad19a6abb3a0bf17 + $Id: P-S.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/P-S.skf $ + + + P + 8cb996639d9f6b83eb041ed0e06e6bb4 + trunk/skful/auorgap + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + + + 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-Au.skf b/skfiles/S-Au.skf new file mode 100644 index 0000000..8cc458d --- /dev/null +++ b/skfiles/S-Au.skf @@ -0,0 +1,975 @@ +0.020000 769 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Fihey, C. Hettich et al. + 2015 + S + Au + 87d6b22aaefbef499631bba4ed242de5 + $Id: S-Au.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/S-Au.skf $ + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + Au + 9d28db709409e53922ad8ac766db05a6 + trunk/skful/auorgap + + + + + 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 + + + 6s 6p 5d + 1.00 2.98 8.89 26.5 79.0 235.5 + 3 + 2 + 9.41 + + 6.50 4.51 6.50 6.50 + + + + spline + yes + PBE + Gold bulk and various gold-organic compounds + + + + Blank + + A. Fihey et al, J. Comp. Chem. 36, 2075-2087 (2015). + DOI:10.1002/jcc.24046 + + + + + + diff --git a/skfiles/S-C.skf b/skfiles/S-C.skf new file mode 100644 index 0000000..91c1df5 --- /dev/null +++ b/skfiles/S-C.skf @@ -0,0 +1,615 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Thomas Niehaus (niehaus@phys.uni-paderborn.de) + April 1998 + S + C + fd9ce7a200db3de97788a3bbef53d92c + $Id: S-C.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/S-C.skf $ + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + C + d0f336538f4c75699bdc3607978bdd9d + trunk/skful/auorgap + + + + + 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..eb35452 --- /dev/null +++ b/skfiles/S-H.skf @@ -0,0 +1,605 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.997516592820E-05 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.270047069011E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.998752265616E-05 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.285931290021E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.997878429426E-05 +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 + 09a9327c444373382c67d9973c0b8fd0 + $Id: S-H.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/S-H.skf $ + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + H + 21042b6dc278d2375dd4c9d196ec67a5 + trunk/skful/auorgap + + + + + 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..3460558 --- /dev/null +++ b/skfiles/S-N.skf @@ -0,0 +1,607 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 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-1.784920235922E-05 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.957849111763E-05 1.649433266516E-06 0.000000000000E+00 -4.819630343814E-06 9.473506682215E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.262689857867E-05 -5.259843973159E-06 0.000000000000E+00 1.293047860181E-05 -1.754336751074E-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 + 965e871f0d44f52a5fecf47d12bf61e6 + $Id: S-N.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/S-N.skf $ + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + N + f8dfd1179c7099f8da2e9bcfa2d5d65b + trunk/skful/auorgap + + + + + 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..bb00cbb --- /dev/null +++ b/skfiles/S-O.skf @@ -0,0 +1,622 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 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-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 + a2400f0fd097eb7c1cb8b1dbe78891f7 + $Id: S-O.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/S-O.skf $ + + + S + b5fb86acae2f98227fddaa513aead5f9 + trunk/skful/auorgap + + + O + 2b08a44340f096db1e0a71c501b596c2 + trunk/skful/auorgap + + + + + 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..5fe9875 --- /dev/null +++ b/skfiles/S-P.skf @@ -0,0 +1,697 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 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+ 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..17a5e62 --- /dev/null +++ b/skfiles/S-S.skf @@ -0,0 +1,655 @@ +0.020000 500 + 2.142231139282E-02 -2.580265978037E-01 -6.300088102335E-01 0.000000000000E+00 3.287749267167E-01 3.287749267167E-01 3.287749267167E-01 0.000000000000E+00 4.000000000000E+00 2.000000000000E+00 + 3.206500000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-0.2433164496228195 0.2789751565462274 -0.1964822070292046 +3.5 3.6 0.0932886095374415 -0.19341588452445 0.220030494437466 -0.1559115640829652 +3.6 3.7 0.07599141446528818 -0.1540871325594458 0.1732570252125764 -0.1226919967984123 +3.7 3.8 0.06219257946467094 -0.1231164874208829 0.1364494261730526 -0.09600906568351647 +3.8 3.9 0.0511494159186297 -0.09870687415677791 0.1076467064679978 -0.07504833022736021 +3.9 4 0.04228014723740452 -0.07942898276999913 0.08513220739978972 -0.05899535196723685 +4 4.1 0.03512957568243526 -0.06417240184905829 0.06743360180961865 -0.04703568526361251 +4.1 4.2 0.02933963583036202 -0.05209675204504297 0.05332289623053494 -0.03835491113831159 +4.2 4.3 0.02462483467702474 -0.04258282013308528 0.0418164228890414 -0.03213851114314848 +4.3 4.4 0.02075257838146349 -0.03518369088957148 0.03217486954609689 -0.02757233804905378 +4.4 4.5 0.01752838564991824 -0.02957588712182369 0.02390316813138071 -0.02384085922069848 +4.5 4.6 0.01478598775982899 -0.02551047927216851 0.0167509103651712 -0.02013371242814902 +4.6 4.7 0.01238231522383571 -0.02276430857197875 0.01071079663672651 -0.0156212392266485 +4.7 4.8 0.01019737109377844 -0.0210907864214329 0.006024424868731937 -0.009545795625306743 +4.8 4.9 0.00813899090469717 -0.02017227531644571 0.003160686181139924 -0.0008809760320890693 +4.9 5 0.006152489258831898 -0.0195665673611804 0.002896393371513202 0.01039659319362491 +5 5.1 0.004235193049622622 -0.01867539089106902 0.006015371329600663 0.02805365189761225 +5.1 5.2 0.002455861325709345 -0.01663070706822052 0.01443146689888431 0.04188650705593207 +5.2 5.3 0.000978991794932061 -0.01248781847676567 0.026997419015664 0.09382983091862922 +5.3 5.4 9.401396833076427e-05 -0.004273439746074036 0.05514636829125266 -0.2181336766358875 +5.4 5.44 0 0.0002118236130998626 -0.01029373469951392 -0.02230844666093978 7.177199075894173 -87.39119192149593 + + + S-S.skf + Thomas Niehaus (niehaus@phys.uni-paderborn.de) + April 1998 + S + b5fb86acae2f98227fddaa513aead5f9 + $Id: S-S.skf 5839 2021-07-21 14:46:56Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/auorgap-1-1/S-S.skf $ + + + S + O + a2400f0fd097eb7c1cb8b1dbe78891f7 + trunk/skful/auorgap + + + O + S + 151c004a6009fe4697fab82ac03fb144 + trunk/skful/auorgap + + + S + N + 965e871f0d44f52a5fecf47d12bf61e6 + trunk/skful/auorgap + + + N + S + aedf8d7fa9964b03ff395fb1717c550a + trunk/skful/auorgap + + + S + C + fd9ce7a200db3de97788a3bbef53d92c + trunk/skful/auorgap + + + C + S + 1501510ccae65a04ad99cc7d7600538c + trunk/skful/auorgap + + + S + H + 09a9327c444373382c67d9973c0b8fd0 + trunk/skful/auorgap + + + H + S + f5a28a4d80d761a7d9a8659294f570a4 + trunk/skful/auorgap + + + + + 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. + + +