From 4ca4f721b47cbe5c04c52769b6d5ceb85d6cc466 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?B=C3=A1lint=20Aradi?= Date: Thu, 19 Dec 2024 00:48:16 +0100 Subject: [PATCH] Release trans3d-0-1 --- .github/workflows/release.yml | 55 +++ CHANGELOG.md | 5 + LICENSE | 428 ++++++++++++++++++ README | 47 ++ RELEASE.md | 12 + extras/wfc.hsd | 319 +++++++++++++ skfiles/C-Co.skf | 709 +++++++++++++++++++++++++++++ skfiles/C-Fe.skf | 697 +++++++++++++++++++++++++++++ skfiles/C-Ni.skf | 714 +++++++++++++++++++++++++++++ skfiles/C-Sc.skf | 724 ++++++++++++++++++++++++++++++ skfiles/C-Ti.skf | 724 ++++++++++++++++++++++++++++++ skfiles/Co-C.skf | 709 +++++++++++++++++++++++++++++ skfiles/Co-Co.skf | 741 ++++++++++++++++++++++++++++++ skfiles/Co-H.skf | 649 +++++++++++++++++++++++++++ skfiles/Co-N.skf | 721 ++++++++++++++++++++++++++++++ skfiles/Co-O.skf | 817 ++++++++++++++++++++++++++++++++++ skfiles/Fe-C.skf | 697 +++++++++++++++++++++++++++++ skfiles/Fe-Fe.skf | 757 +++++++++++++++++++++++++++++++ skfiles/Fe-H.skf | 660 +++++++++++++++++++++++++++ skfiles/Fe-N.skf | 689 ++++++++++++++++++++++++++++ skfiles/Fe-O.skf | 729 ++++++++++++++++++++++++++++++ skfiles/H-Co.skf | 649 +++++++++++++++++++++++++++ skfiles/H-Fe.skf | 660 +++++++++++++++++++++++++++ skfiles/H-Ni.skf | 653 +++++++++++++++++++++++++++ skfiles/H-Sc.skf | 681 ++++++++++++++++++++++++++++ skfiles/H-Ti.skf | 677 ++++++++++++++++++++++++++++ skfiles/N-Co.skf | 721 ++++++++++++++++++++++++++++++ skfiles/N-Fe.skf | 689 ++++++++++++++++++++++++++++ skfiles/N-Ni.skf | 710 +++++++++++++++++++++++++++++ skfiles/N-Sc.skf | 713 +++++++++++++++++++++++++++++ skfiles/N-Ti.skf | 722 ++++++++++++++++++++++++++++++ skfiles/Ni-C.skf | 714 +++++++++++++++++++++++++++++ skfiles/Ni-H.skf | 653 +++++++++++++++++++++++++++ skfiles/Ni-N.skf | 710 +++++++++++++++++++++++++++++ skfiles/Ni-Ni.skf | 716 +++++++++++++++++++++++++++++ skfiles/Ni-O.skf | 708 +++++++++++++++++++++++++++++ skfiles/O-Co.skf | 817 ++++++++++++++++++++++++++++++++++ skfiles/O-Fe.skf | 730 ++++++++++++++++++++++++++++++ skfiles/O-Ni.skf | 708 +++++++++++++++++++++++++++++ skfiles/O-Sc.skf | 705 +++++++++++++++++++++++++++++ skfiles/O-Ti.skf | 722 ++++++++++++++++++++++++++++++ skfiles/Sc-C.skf | 724 ++++++++++++++++++++++++++++++ skfiles/Sc-H.skf | 682 ++++++++++++++++++++++++++++ skfiles/Sc-N.skf | 713 +++++++++++++++++++++++++++++ skfiles/Sc-O.skf | 704 +++++++++++++++++++++++++++++ skfiles/Sc-Sc.skf | 729 ++++++++++++++++++++++++++++++ skfiles/Ti-C.skf | 724 ++++++++++++++++++++++++++++++ skfiles/Ti-H.skf | 679 ++++++++++++++++++++++++++++ skfiles/Ti-N.skf | 722 ++++++++++++++++++++++++++++++ skfiles/Ti-O.skf | 722 ++++++++++++++++++++++++++++++ skfiles/Ti-Ti.skf | 706 +++++++++++++++++++++++++++++ 51 files changed, 32766 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/wfc.hsd create mode 100644 skfiles/C-Co.skf create mode 100644 skfiles/C-Fe.skf create mode 100644 skfiles/C-Ni.skf create mode 100644 skfiles/C-Sc.skf create mode 100644 skfiles/C-Ti.skf create mode 100644 skfiles/Co-C.skf create mode 100644 skfiles/Co-Co.skf create mode 100644 skfiles/Co-H.skf create mode 100644 skfiles/Co-N.skf create mode 100644 skfiles/Co-O.skf create mode 100644 skfiles/Fe-C.skf create mode 100644 skfiles/Fe-Fe.skf create mode 100644 skfiles/Fe-H.skf create mode 100644 skfiles/Fe-N.skf create mode 100644 skfiles/Fe-O.skf create mode 100644 skfiles/H-Co.skf create mode 100644 skfiles/H-Fe.skf create mode 100644 skfiles/H-Ni.skf create mode 100644 skfiles/H-Sc.skf create mode 100644 skfiles/H-Ti.skf create mode 100644 skfiles/N-Co.skf create mode 100644 skfiles/N-Fe.skf create mode 100644 skfiles/N-Ni.skf create mode 100644 skfiles/N-Sc.skf create mode 100644 skfiles/N-Ti.skf create mode 100644 skfiles/Ni-C.skf create mode 100644 skfiles/Ni-H.skf create mode 100644 skfiles/Ni-N.skf create mode 100644 skfiles/Ni-Ni.skf create mode 100644 skfiles/Ni-O.skf create mode 100644 skfiles/O-Co.skf create mode 100644 skfiles/O-Fe.skf create mode 100644 skfiles/O-Ni.skf create mode 100644 skfiles/O-Sc.skf create mode 100644 skfiles/O-Ti.skf create mode 100644 skfiles/Sc-C.skf create mode 100644 skfiles/Sc-H.skf create mode 100644 skfiles/Sc-N.skf create mode 100644 skfiles/Sc-O.skf create mode 100644 skfiles/Sc-Sc.skf create mode 100644 skfiles/Ti-C.skf create mode 100644 skfiles/Ti-H.skf create mode 100644 skfiles/Ti-N.skf create mode 100644 skfiles/Ti-O.skf create mode 100644 skfiles/Ti-Ti.skf diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml new file mode 100644 index 0000000..1d068bd --- /dev/null +++ b/.github/workflows/release.yml @@ -0,0 +1,55 @@ +name: release + +on: + push: + tags: + - v[0-9]*.[0-9]*.[0-9]* + +env: + SKF_NAME: "${{ github.event.repository.name }}" + +jobs: + + skf-archive: + + runs-on: ubuntu-latest + + steps: + + - name: Checkout sk set + uses: actions/checkout@v4 + + - name: Get version number + run: | + GIT_TAG=$(git describe --tags --match 'v[0-9]*.[0-9]*.[0-9]*') + SKF_VERSION=$(echo $GIT_TAG | sed -E 's/^v([0-9]+)\.([0-9])+\.([0-9]+)$/\1-\2/') + SKF_PATCH=$(echo $GIT_TAG | sed -E 's/^v([0-9]+)\.([0-9])+\.([0-9]+)$/\3/') + echo "SKF_VERSION=${SKF_VERSION}" >> ${GITHUB_ENV} + echo "SKF_PATCH=${SKF_PATCH}" >> ${GITHUB_ENV} + ARCHIVE_NAME="${SKF_NAME}-${SKF_VERSION}" + echo "ARCHIVE_NAME=${ARCHIVE_NAME}" >> ${GITHUB_ENV} + if [[ ${SKF_PATCH} -eq 0 ]]; then + echo "RELEASE_NAME=${ARCHIVE_NAME}" >> ${GITHUB_ENV} + else + echo "RELEASE_NAME=${ARCHIVE_NAME} (p${SKF_PATCH})" >> ${GITHUB_ENV} + fi + + - name: Create archive + run: | + mkdir -p _build/${ARCHIVE_NAME} + cp $(find . -maxdepth 1 -not -type 'd') _build/${ARCHIVE_NAME} + cp -a skfiles/* _build/${ARCHIVE_NAME} + tar -C _build -c -v -J -f ${ARCHIVE_NAME}.tar.xz ${ARCHIVE_NAME} + mkdir -p _build/${ARCHIVE_NAME}-extras + cp -r extras/* _build/${ARCHIVE_NAME}-extras + tar -C _build -c -v -J -f ${ARCHIVE_NAME}-extras.tar.xz ${ARCHIVE_NAME}-extras + + - name: Create release + uses: softprops/action-gh-release@v2 + with: + name: ${{ env.RELEASE_NAME }} + preserve_order: True + files: | + ${{ env.ARCHIVE_NAME }}.tar.xz + ${{ env.ARCHIVE_NAME }}-extras.tar.xz + body_path: RELEASE.md diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 0000000..88bb1a4 --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,5 @@ +# Changelog + +## trans3d-0-1 + +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..30d00c7 --- /dev/null +++ b/README @@ -0,0 +1,47 @@ +(c) 2017, Thomas Frauenheim, Universität Bremen +All rights reserved + +This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 +International License. To view a copy of this license, consult the LICENSE file +or visit http://creativecommons.org/licenses/by-sa/4.0/ . + +NOTE: The rights holder(s) for this work explicitly require that the attribution +conditions of this license are enforced. Use in part or in whole of this data is +permitted only under the condition that the scientific background of the +Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The +required references are specified in this file and must be included in resulting works. + + +SVN repository information: +--------------------------- +$Id: README 2007-07-9 Guishan Zheng $ +$URL: $ + +The set has been developed for organic molecules including O, N, C, H +with first row transition metal elements Sc, Ti, Fe, Co, and Ni. +Tests for molecules containing atomic pairs between H/C/N/O and Sc/Ti/Fe/Co/Ni +are published in JCTC07 paper. + +The current parameters works quite well for geometries, from which the bond lengths +usualy differ from B3LYP/SDD+6-31G* (SDD for TM elements, 6-31G* for O, N, C, H) at +the accuracy level of 0.06A-0.1A on average while the bond angles differ by about +10-20 degree. The reaction energy values predicted by the current open-shell DFTB code +on average differ about 15 Kcal/mol. The spin splitting energy is often qualitatively +correct but the absolute value can be off by as large as 30-50 kcal/mol. In general, +the energetics predicted by DFTB has to be taken with causion and needs more thorough +tests for molecules that contain these parameterized transition metal elements. + +For more detailed information about the set of parameter performance, pls refer to +the paper JCTC07. + + +Relevant Publications +--------------------- + +[JCTC07] Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-136 (2007). + + +Required references +------------------- +[JCTC07] Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-136 (2007). + diff --git a/RELEASE.md b/RELEASE.md new file mode 100644 index 0000000..3e6ef56 --- /dev/null +++ b/RELEASE.md @@ -0,0 +1,12 @@ +# Parameter set trans3d-0-1 + +Density Functional Tight Binding (DFTB) parameter set for calculating transition metal elements in biological systems. + +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/wfc.hsd b/extras/wfc.hsd new file mode 100644 index 0000000..7885314 --- /dev/null +++ b/extras/wfc.hsd @@ -0,0 +1,319 @@ +Co = { + AtomicNumber = 27 + Orbital = { + AngularMomentum = 0 + Occupation = 1.000000 + Cutoff = 5.200000 + Exponents = { + 1.000000000000000e-01 4.100000000000000e-01 1.650000000000000e+00 + 6.670000000000000e+00 2.700000000000000e+01 + } + Coefficients = { + -7.126156384254000e-03 4.339411811986000e-04 -9.674249759991000e-06 + 9.311757442784000e-08 -3.251589106005000e-10 1.557745783866000e+00 + -4.306760544660000e-01 4.594594581105000e-02 -2.182773950769000e-03 + 4.334333080866000e-05 -1.500259619166000e+01 1.822156353163000e+01 + -1.194341866563000e+01 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2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/C-Co.skf $ + + + Co + 6ea4ecd6c3c241ad4604e68959f5fbc2 + trunk/skful/trans3d + + + C + d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + 3d 4s 4p + 0.1 0.41 1.65 6.67 27.0 + 4 + 2 + 14.0 + 4.38 4.38 4.38 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + CoCH from 1.25-1.63A, CoCH2(1+) from 1.63-1.83A, CoCO from 1.83-3.15 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 10 degree in bond angles. + Reaction energies show errors of about 5-20 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/C-Fe.skf b/skfiles/C-Fe.skf new file mode 100644 index 0000000..abb1fb2 --- /dev/null +++ b/skfiles/C-Fe.skf @@ -0,0 +1,697 @@ +0.02, 520 +20*1.0 +3*0.0 1.019645360674e-01 8.842909097685e-02 3.255479636333e-01 3.237895794904e-01 1.212301530651e-02 -1.277588376059e-01 2.359294463581e-01 3*0.0 -1.940787890423e-02 -1.681346148049e-02 4.297951146967e-01 4.297474390435e-01 -3.352595204566e-04 -1.033082532714e-02 5.380634222924e-01 +3*0.0 2.022217862575e-01 1.761115568290e-01 3.329879980007e-01 3.263536605751e-01 4.723137093026e-02 -2.379178731022e-01 2.873439023157e-01 3*0.0 -3.873637774665e-02 -3.359250534479e-02 4.300110662550e-01 4.298191767155e-01 -1.332405123627e-03 -2.072224471755e-02 5.382367641723e-01 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4.72 0.007116 -0.01285558374609598 0.00290277491454268 -0.02220453155357251 +4.72 4.76 0.006605 -0.01272994350438972 0.0002382311281139759 -0.002866087959267203 +4.76 4.8 0.006096 -0.01272464223634508 -0.0001056994269980888 -0.01320611660936427 +4.8 4.84 0.005586 -0.01279648755022988 -0.001690433420121803 -0.006809445603270896 +4.84 4.88 0.005071 -0.01296440756273532 -0.002507566892514311 0.009193899022443757 +4.88 4.92 0.004549 -0.01312088219882874 -0.001404299009821059 -0.02996615048650413 +4.92 4.96 0.00402 -0.01337706364194964 -0.005000237068201558 0.1575457029235719 +4.96 5 0.003487 -0.01302086323337262 0.01390524728262709 -0.5533416612077834 +5 5.28 0.002953 -0.01456448342455982 -0.05249575206230696 0.3318755939465701 -0.110052412417454 -0.7949667094189193 + + + C-Fe.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + C + Fe + 7b978cca7922ca644592961619e6ba45 + $Id: C-Fe.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/C-Fe.skf $ + + + Fe + 1bede5007a1be186954f25ec2e25646c + trunk/skful/trans3d + + + C + d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + 3d 4s 4p + 0.0100 0.0714 0.5099 3.6411 26.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + FeCH2 from 1.31-1.78 A, FeCO from 1.78-3.05A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 10-30kcal.(Maximum error in test + can be as large as 50kcal/mol) + Geometries have an accuracy of 0.06-0.1 A in bond. + lengths and of about 10 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/C-Ni.skf b/skfiles/C-Ni.skf new file mode 100644 index 0000000..207649d --- /dev/null +++ b/skfiles/C-Ni.skf @@ -0,0 +1,714 @@ +0.02, 520 +20*1.0 +3*0.0 1.135933059767e-01 9.853468085660e-02 3.038378750029e-01 3.022185005265e-01 1.570080180267e-02 -1.179490562987e-01 1.570550469210e-01 3*0.0 -1.900351518297e-02 -1.646385376848e-02 5.006496947690e-01 5.006140497868e-01 -3.997523398379e-04 -1.137085976855e-02 6.167301753315e-01 +3*0.0 2.250100779717e-01 1.961173315184e-01 3.106056652130e-01 3.045660492307e-01 6.100913741139e-02 -2.166681698289e-01 2.080009586422e-01 3*0.0 -3.791965320224e-02 -3.288981510038e-02 5.008113853244e-01 5.006677221729e-01 -1.587872525184e-03 -2.279692669320e-02 6.168674900764e-01 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5.56 0.003196 -0.01280059389912536 0.008143888778883666 0.0155239674812604 +5.56 5.6 0.002698 -0.01207456775290461 0.01000676487663492 0.0151857236495198 +5.6 5.64 0.002232 -0.01120113508925612 0.01182905171457729 -0.01376686207934987 +5.64 5.68 0.001802 -0.01032089189007082 0.01017702826505531 0.118006724667884 +5.68 5.72 0.001413 -0.008940297350460551 0.0243378352252014 -0.3957600365921843 +5.72 6 0.001069 -0.008892918708086924 -0.02315336916586077 0.4416807515213411 -1.518054055264271 1.668340768423137 + + + C-Ni.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + C + Ni + 1e1d055d8fc01bde015f8812d16d741d + $Id: C-Ni.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/C-Ni.skf $ + + + Ni + cbdaf30cdd4371611b9acfdffb511cd2 + trunk/skful/trans3d + + + C + d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + 3d 4s 4p + 0.10 0.4091 1.6733 6.8449 28.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + NiCH2 from 1.29-1.85A, OCNiCH3 (1+) from 1.85-3.21A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.19A in bond + lengths and of about 10-20 degree in bond angles. + Reaction energies show errors of about 5-30 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/C-Sc.skf b/skfiles/C-Sc.skf new file mode 100644 index 0000000..a7c1304 --- /dev/null +++ b/skfiles/C-Sc.skf @@ -0,0 +1,724 @@ +0.02, 520 +20*1.0 +3*0.0 6.914327801961e-02 5.993566476657e-02 2.042323158383e-01 2.025542438444e-01 5.121203452960e-03 -1.183425832705e-01 2.479796839866e-01 3*0.0 -1.947169645645e-02 -1.686698371190e-02 1.573522698737e-01 1.572893377511e-01 -1.602165674104e-04 -4.901897060955e-03 2.472860275839e-01 +3*0.0 1.375204166123e-01 1.195369529208e-01 2.115048797657e-01 2.050278195633e-01 2.007892276776e-02 -2.262257488111e-01 2.913462176360e-01 3*0.0 -3.888807348746e-02 -3.370999274247e-02 1.576368376878e-01 1.573839535901e-01 -6.371869962963e-04 -9.862642251684e-03 2.474956502695e-01 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-0.02388596009054705 0.002451326246140104 0.008066900438425881 +5.92 5.96 0.007435 -0.0236511328687514 0.003419354298751211 0.04022418550086664 +5.96 6 0.006497 -0.02318450843444714 0.008246256558855211 -0.04396364244190642 +6 6.04 0.00558 -0.02273583339345988 0.002970619465826436 0.2762553842667781 +6.04 6.08 0.004693 -0.02117215799171323 0.03612126557783983 -0.9048078946252168 +6.08 6.36 0.003846 -0.02262553463968709 -0.07245568177718628 0.755852521349696 -1.63225836026872 0.9354678230404879 + + + C-Sc.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + C + Sc + 18b9ce543c1a0f13c8917e2aad8c3376 + $Id: C-Sc.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/C-Sc.skf $ + + + Sc + 7c625838a253a679600c2ff09a2052c8 + trunk/skful/trans3d + + + C + d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + 3d 4s 4p + 0.01 0.0677 0.4582 3.1017 21.0 + 4 + 2 + 14.0 + 4.86 4.86 4.86 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HScCH2 from 1.50-2.02A, H2ScCH3 from 2.02-3.35A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond. + lengths and of about 10 degree in bond angles. Sc-Sc bond length accuracy can be of 0.17A. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/C-Ti.skf b/skfiles/C-Ti.skf new file mode 100644 index 0000000..b8e4950 --- /dev/null +++ b/skfiles/C-Ti.skf @@ -0,0 +1,724 @@ +0.02, 520 +20*1.0 +3*0.0 7.967292177635e-02 6.906952655795e-02 2.562688762847e-01 2.543701928301e-01 6.578252728773e-03 -1.348099633287e-01 2.808530057005e-01 3*0.0 -1.970406539986e-02 -1.706875801819e-02 2.456766101847e-01 2.456132566893e-01 -2.094480808585e-04 -6.833398149202e-03 3.362157951716e-01 +3*0.0 1.583749150977e-01 1.377140018433e-01 2.644651019764e-01 2.571657834305e-01 2.575998258349e-02 -2.565138922497e-01 3.304927293539e-01 3*0.0 -3.934539881690e-02 -3.411032633933e-02 2.459632464272e-01 2.457085319888e-01 -8.330759502922e-04 -1.373286548669e-02 3.364338876255e-01 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-0.02315595302879623 0.02202112753313252 -0.4653758772770767 +4.6112 5.5 -0.012455 -0.02464088488182214 -0.05057750932209215 0.535261319056802 -0.7722114510662057 0.3252257032411015 + + + C-Ti.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + C + Ti + 4aa36b48cfaf09923a34f5bf5ca2aa5d + $Id: C-Ti.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/C-Ti.skf $ + + + Ti + e078389800b5c45e3a79ae27da3bac6a + trunk/skful/trans3d + + + C + d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + 3d 4s 4p + 0.01 0.0685 0.469 3.212 22.0 + 4 + 2 + 14.0 + 3.6 3.6 3.6 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HTiCH from 1.40-1.76A, H2TiCH2 1.76-1.92A, H3TiCH3 1.92-3.22A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 7 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Co-C.skf b/skfiles/Co-C.skf new file mode 100644 index 0000000..b67c387 --- /dev/null +++ b/skfiles/Co-C.skf @@ -0,0 +1,709 @@ +0.02, 520 +20*1.0 +5*0.0 2.499309680858e-01 2.484977388316e-01 0.0 -9.883497677469e-04 1.474489809877e-01 5*0.0 4.293073341919e-01 4.292659541276e-01 0.0 4.511589698931e-03 5.485691053606e-01 +5*0.0 2.559587812309e-01 2.505817317860e-01 0.0 -4.182879983648e-04 1.929099635740e-01 5*0.0 4.294946872716e-01 4.293282059049e-01 0.0 9.021583069198e-03 5.487207369199e-01 +5*0.0 2.647976590483e-01 2.537903233818e-01 0.0 2.065148326507e-03 2.400805496543e-01 5*0.0 4.298107064152e-01 4.294327333483e-01 0.0 1.352911043547e-02 5.489957970095e-01 +5*0.0 2.751753251185e-01 2.578260859230e-01 0.0 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6ea4ecd6c3c241ad4604e68959f5fbc2 + trunk/skful/trans3d + + + C + d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.1 0.41 1.65 6.67 27.0 + 4 + 2 + 14.0 + 4.38 4.38 4.38 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + CoCH from 1.25-1.63A, CoCH2(1+) from 1.63-1.83A, CoCO from 1.83-3.15 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 10 degree in bond angles. + Reaction energies show errors of about 5-20 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Co-Co.skf b/skfiles/Co-Co.skf new file mode 100644 index 0000000..867e0b2 --- /dev/null +++ b/skfiles/Co-Co.skf @@ -0,0 +1,741 @@ + 0.02, 520 + -0.160645, -0.029844, -0.155736, -0.04705338, 0.385985, 0.115928, 0.260638, 8.0 0.0 1.0 +58.9332, 19*1.0 + -6.942654291270e+00 -6.949450424078e+00 -6.969991914024e+00 9.785596011036e-02 8.579998428507e-02 -1.215180841101e+00 -1.241915352407e+00 4.838433078315e-03 -1.350545858937e-01 -1.730929755579e+00 9.983950613574e-01 9.986862941594e-01 9.995619359419e-01 3.542918726960e-03 3.063464126320e-03 9.995715670671e-01 9.998569211662e-01 5.839565610383e-05 -6.927813363658e-03 9.997346123305e-01 + -6.831752578721e+00 -6.858054751368e+00 -6.939318091339e+00 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Co-Co.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Co + 6ea4ecd6c3c241ad4604e68959f5fbc2 + $Id: Co-Co.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Co-Co.skf $ + + + Co + H + 8b861b4bd5ccebd87603b8df811b5b5a + trunk/skful/trans3d + + + H + Co + 85f982a6374318445ad7cb14a7141ed3 + trunk/skful/trans3d + + + Co + C + 475e0fe8631fef1c054815ea9ca3271b + trunk/skful/trans3d + + + C + Co + db7e31633a3a9e5468d2cd731fc5cc82 + trunk/skful/trans3d + + + Co + N + e055bb2b8e3f778490997336909d5025 + trunk/skful/trans3d + + + N + Co + 935b28e550c8c6b760a0256b53bccf4d + trunk/skful/trans3d + + + Co + O + 3dd76cfe27d1ee986e2bd77c0e0391ce + trunk/skful/trans3d + + + O + Co + 78206d19d263e68be6c0f27b5ec66f15 + trunk/skful/trans3d + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.1 0.41 1.65 6.67 27.0 + 4 + 2 + 12.0 + 4.38 4.38 4.38 + + ang + + + spline + yes +Gaussian B3LYP/SDD) + Co2 from 1.58-3.18 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 10 degree in bond angles. + Reaction energies show errors of about 5-20 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Co-H.skf b/skfiles/Co-H.skf new file mode 100644 index 0000000..d55358c --- /dev/null +++ b/skfiles/Co-H.skf @@ -0,0 +1,649 @@ +0.02, 520 +20*1.0 +9*0.0 2.237866339904e-02 9*0.0 4.342699125045e-01 +9*0.0 1.980430554849e-02 9*0.0 4.343413546950e-01 +9*0.0 1.722099901989e-02 9*0.0 4.344590397415e-01 +9*0.0 1.532165189353e-02 9*0.0 4.346218269029e-01 +9*0.0 1.442300769959e-02 9*0.0 4.348289784493e-01 +9*0.0 1.460883405983e-02 9*0.0 4.350802958834e-01 +9*0.0 1.582275436234e-02 9*0.0 4.353761284671e-01 +9*0.0 1.792921790606e-02 9*0.0 4.357173095099e-01 +9*0.0 2.075438261309e-02 9*0.0 4.361050558899e-01 +9*0.0 2.411137401852e-02 9*0.0 4.365408532285e-01 +9*0.0 2.781649137989e-02 9*0.0 4.370263405575e-01 +9*0.0 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-0.05511982941597522 0.07318355858356894 -0.02032057960469229 +2.88 2.92 0.010809 -0.04936268351139222 0.07074508903100586 -0.02632503115495621 +2.92 2.96 0.008946000000000001 -0.04382943653845554 0.06758608529241111 -0.01500429577555849 +2.96 3 0.0073 -0.03849457033478532 0.06578556979934409 0.02384221425724048 +3 3.04 0.005867 -0.03311728212240304 0.06864663551021295 -0.1116145612534086 +3.04 3.08 0.004645 -0.02816130117560236 0.05525288815980391 0.313241030756393 +3.08 3.12 0.003627 -0.02223751317518735 0.09284181185057111 -1.281974561772168 +3.12 3.4 0.002804 -0.02096364612364807 -0.06099513556208913 0.9805476208059463 -3.130958324847568 3.23495777192688 + + + Co-H.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Co + H + 8b861b4bd5ccebd87603b8df811b5b5a + $Id: Co-H.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Co-H.skf $ + + + Co + 6ea4ecd6c3c241ad4604e68959f5fbc2 + trunk/skful/trans3d + + + H + 899f0bca0d424a7e655b640ab49cedc1 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.1 0.41 1.65 6.67 27.0 + 4 + 2 + 14.0 + 4.38 4.38 4.38 + + + 1s + 0.5 1.0 2.0 + 2 + 2 + 3.00 + 2.5 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + CoH2(doublet) from 1.05-1.47A, CoH3 from 1.47-2.69 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 10 degree in bond angles. + Reaction energies show errors of about 5-20 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Co-N.skf b/skfiles/Co-N.skf new file mode 100644 index 0000000..4ffc246 --- /dev/null +++ b/skfiles/Co-N.skf @@ -0,0 +1,721 @@ +0.02, 520 +20*1.0 +5*0.0 3.087936506724e-01 3.061821233999e-01 0.0 2.706270776969e-03 2.934587028919e-01 5*0.0 2.922195106189e-01 2.921515854833e-01 0.0 5.338743837445e-03 3.871051361848e-01 +5*0.0 3.198079412161e-01 3.099840316050e-01 0.0 8.187743634280e-03 3.603638000330e-01 5*0.0 2.925272927927e-01 2.922538099989e-01 0.0 1.067764292318e-02 3.873532607772e-01 +5*0.0 3.360613556356e-01 3.158583102404e-01 0.0 1.707901399406e-02 4.302488820334e-01 5*0.0 2.930472587488e-01 2.924256220769e-01 0.0 1.601820547195e-02 3.877998700436e-01 +5*0.0 3.553518458142e-01 3.232886662473e-01 0.0 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-0.1435651835542399 0.04138595358500794 +5.2 5.24 -0.01517 -0.06251017229069754 -0.1385988691240389 3.971329409786938 +5.24 5.28 -0.017638 -0.05453570065364333 0.337960660050394 6.588921407267262 +5.28 5.32 -0.018857 0.004127974905271135 1.128631228922466 3.110484961143809 +5.32 5.36 -0.016687 0.1093488010325588 1.501889424259723 -2.093361251842474 +5.36 5.4 -0.010044 0.2194518209644929 1.250686074038626 -39.45578995377377 +5.4 5.42 -0.00179 0.1301189151094686 -3.484008720414231 72.65314824704413 +5.42 5.9 0 0.07794234418935157 0.8751801744083242 -7.499624636649713 17.03376559482416 -12.31843013592093 + + + Co-N.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Co + N + e055bb2b8e3f778490997336909d5025 + $Id: Co-N.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Co-N.skf $ + + + Co + 6ea4ecd6c3c241ad4604e68959f5fbc2 + trunk/skful/trans3d + + + N + 975e42dc6e8766b848a825a7d19a0a43 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.1 0.41 1.65 6.67 27.0 + 4 + 2 + 14.0 + 4.38 4.38 4.38 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + CoN from 1.21-1.55A, HCoNH from 1.55-1.75A, CoNH3(2+, doublet) from 1.75-3.11 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 10 degree in bond angles. + Reaction energies show errors of about 5-20 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Co-O.skf b/skfiles/Co-O.skf new file mode 100644 index 0000000..a991893 --- /dev/null +++ b/skfiles/Co-O.skf @@ -0,0 +1,817 @@ +0.02, 620 +20*1.0 +5*0.0 3.279424391086e-01 3.237699354925e-01 0.0 7.090438712763e-03 3.828341841814e-01 5*0.0 2.348182507762e-01 2.347427929256e-01 0.0 5.136882432121e-03 2.910837292341e-01 +5*0.0 3.455728384826e-01 3.298493510114e-01 0.0 1.857817450643e-02 4.739904475322e-01 5*0.0 2.351612290527e-01 2.348565228953e-01 0.0 1.027630749140e-02 2.913769260587e-01 +5*0.0 3.717009116279e-01 3.392655621212e-01 0.0 3.547586067320e-02 5.698402474770e-01 5*0.0 2.357441584925e-01 2.350483937451e-01 0.0 1.542302959224e-02 2.919107547094e-01 +5*0.0 4.029398738650e-01 3.512206245217e-01 0.0 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5.3 -0.005485 0.0718437325290605 0.03296901206409292 10.75469012064119 -238.1094361482936 1102.71901206412 + + + Co-O.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Co + O + 3dd76cfe27d1ee986e2bd77c0e0391ce + $Id: Co-O.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Co-O.skf $ + + + Co + 6ea4ecd6c3c241ad4604e68959f5fbc2 + trunk/skful/trans3d + + + O + 1307bccbc31ef5eca3b6ffdd0eb53197 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.1 0.41 1.65 6.67 27.0 + 4 + 2 + 14.0 + 4.38 4.38 4.38 + + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HCoO from 1.17-1.63A, H2CoOH from 1.63-2.90A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 10 degree in bond angles. + Reaction energies show errors of about 5-20 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Fe-C.skf b/skfiles/Fe-C.skf new file mode 100644 index 0000000..e3d1dc7 --- /dev/null +++ b/skfiles/Fe-C.skf @@ -0,0 +1,697 @@ +0.02, 520 +20*1.0 +5*0.0 3.255479636333e-01 3.237895794904e-01 0.0 2.807503888739e-06 2.359294463581e-01 5*0.0 4.297951146967e-01 4.297474390435e-01 0.0 4.819895255861e-03 5.380634222924e-01 +5*0.0 3.329879980007e-01 3.263536605751e-01 0.0 1.755618834661e-03 2.873439023157e-01 5*0.0 4.300110662550e-01 4.298191767155e-01 0.0 9.638428615943e-03 5.382367641723e-01 +5*0.0 3.440212974491e-01 3.303286981065e-01 0.0 5.709095479533e-03 3.420458408571e-01 5*0.0 4.303756599621e-01 4.299396988761e-01 0.0 1.445506236078e-02 5.385510361569e-01 +5*0.0 3.571904727924e-01 3.353750423344e-01 0.0 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-0.01312088219882874 -0.001404299009821059 -0.02996615048650413 +4.92 4.96 0.00402 -0.01337706364194964 -0.005000237068201558 0.1575457029235719 +4.96 5 0.003487 -0.01302086323337262 0.01390524728262709 -0.5533416612077834 +5 5.28 0.002953 -0.01456448342455982 -0.05249575206230696 0.3318755939465701 -0.110052412417454 -0.7949667094189193 + + + Fe-C.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Fe + C + 77536b4b7ddc97e1e34777cc452a30d7 + $Id: Fe-C.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Fe-C.skf $ + + + Fe + 1bede5007a1be186954f25ec2e25646c + trunk/skful/trans3d + + + C + d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.0100 0.0714 0.5099 3.6411 26.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + FeCH2 from 1.31-1.78 A, FeCO from 1.78-3.05A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 10-30kcal.(Maximum error in test + can be as large as 50kcal/mol) + Geometries have an accuracy of 0.06-0.1 A in bond. + lengths and of about 10 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Fe-Fe.skf b/skfiles/Fe-Fe.skf new file mode 100644 index 0000000..eafe0c9 --- /dev/null +++ b/skfiles/Fe-Fe.skf @@ -0,0 +1,757 @@ +0.02 519 +-0.1445388 -0.0318935 -0.1519555 -0.08823037 0.3634200 0.2005000 0.2005000 7.0 0.0 1.0 +55.847 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.1124574 0.3591733 7*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 + -4.117164164625e+00 -4.345976175656e+00 -5.623839253505e+00 -6.616155262161e-02 3.133293401853e-01 4.234668191157e-02 -8.367362443227e-01 -2.730160160616e-01 1.866670961555e-01 -8.411435804611e-01 8.683122071419e-01 8.884784393318e-01 9.616900091456e-01 5.119056116404e-02 4.229009744943e-02 9.563453677166e-01 9.838446246182e-01 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2621 2007-07-26 16:03:08Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Fe-Fe.skf $ + + + H + Fe + 6df24101bc420f744a49507c9f1dab3f + trunk/skful/trans3d + + + Fe + H + a7ec1a76621fdd5350c7ab22a6220887 + trunk/skful/trans3d + + + C + Fe + 7b978cca7922ca644592961619e6ba45 + trunk/skful/trans3d + + + Fe + C + 77536b4b7ddc97e1e34777cc452a30d7 + trunk/skful/trans3d + + + N + Fe + 19a7b1b7da6d66e74e7cf8c0bde1eac9 + trunk/skful/trans3d + + + Fe + N + 0fed25a4d5a4ecbc01ce48cb89c877c6 + trunk/skful/trans3d + + + Fe + O + 383ee706bf208ecaa1c927c5735164b9 + trunk/skful/trans3d + + + O + Fe + 7872e879c85c65af2cbb071c3e83637f + trunk/skful/trans3d + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01000 0.07140 0.50990 3.64110 26.00000 + 4 + 2 + 14 + 3.2 + + ang + + + spline + yes + NRLMOL (PBE, basis equiv. to 6-311G) + Fe_2 and Fe_8 cube + + + Good geometries for clusters, some overbinding. Good + reproduction of bcc Fe bulk. Good energetics for different spins. + + Blank + + C. Koehler, PhD. Thesis, University of Paderborn, + 2004. http://ubdata.uni-paderborn.de/ediss/06/2004/koehler/ + + Bobadova-Parvanova, P. and Jackson, K. A. and + Srinivas, S. and Horoi, M. and Koehler, C. and Seifert, G. J. + Chem. Phys., 116:3576, 2002. + + Koehler, C. and Seifert, G. and Frauenheim, T.. + Chem. Phys., 309:23, 2005. + + Koehler, C. and Seifert, G. and Frauenheim, T.. + Comp. Mat. Sci., 35:297, 2006. + + + Reference configuration is 3d7 4s1 ! The 4p Hubbard U equals + the 4s Hubbard U to stay compatible to prior arte (one Hubard U for each + atom and shell). For details see esp. Appendix E and chapter 4 in Fit paper. + + + diff --git a/skfiles/Fe-H.skf b/skfiles/Fe-H.skf new file mode 100644 index 0000000..115779f --- /dev/null +++ b/skfiles/Fe-H.skf @@ -0,0 +1,660 @@ +0.02, 520 +20*1.0, +9*0.0 5.226737600909e-02 9*0.0 4.210114203501e-01 +9*0.0 4.936411782763e-02 9*0.0 4.210864723245e-01 +9*0.0 4.637869881814e-02 9*0.0 4.212099942630e-01 +9*0.0 4.408819545511e-02 9*0.0 4.213806557731e-01 +9*0.0 4.286901829274e-02 9*0.0 4.215975431655e-01 +9*0.0 4.284342001749e-02 9*0.0 4.218603286176e-01 +9*0.0 4.397630595610e-02 9*0.0 4.221692973555e-01 +9*0.0 4.614126019078e-02 9*0.0 4.225252910822e-01 +9*0.0 4.916397646163e-02 9*0.0 4.229296072267e-01 +9*0.0 5.285020418646e-02 9*0.0 4.233838796878e-01 +9*0.0 5.700490096669e-02 9*0.0 4.238899567989e-01 +9*0.0 6.144275719841e-02 9*0.0 4.244497855587e-01 +9*0.0 6.599439511181e-02 9*0.0 4.250653069414e-01 +9*0.0 7.051126839882e-02 9*0.0 4.257383645415e-01 +9*0.0 7.486529321240e-02 9*0.0 4.264706273043e-01 +9*0.0 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0.005551 -0.03879285328538126 0.07886329183619767 -0.06979899254164773 +3 3.04 0.004121 -0.03281882510268535 0.07048741273119993 -0.06291962910163744 +3.04 3.08 0.002917 -0.02748184630387721 0.06293705723900343 -0.05352249105181652 +3.08 3.12 0.001915 -0.02270378968180565 0.05651435831278544 -0.05111540669109679 +3.12 3.16 0.001094 -0.01842799496890007 0.05038050950985382 -0.05451588218379171 +3.16 3.2 0.000434 -0.01465923044259397 0.04383860364779881 -0.04332106457373392 +3.2 3.24 -8.500000000000001e-05 -0.01136008326072398 0.03864007589895074 -0.03782485952127566 +3.24 3.28 -0.00048 -0.008450436514510043 0.03410109275639765 -0.03975449734120164 +3.28 3.32 -0.000766 -0.005913170681236023 0.0293305530754535 -0.03753215111382156 +3.32 3.36 -0.000958 -0.003746880760546084 0.02482669494179491 -0.02886689820356927 +3.36 3.4 -0.00107 -0.001899306276579622 0.0213626671573666 -0.03450025607190055 +3.4 3.44 -0.001114 -0.0003558941331354159 0.01722263642873853 -0.02063207750882753 +3.44 3.48 -0.001102 0.0009228828091212951 0.01474678712767922 -0.03922143389279271 +3.48 3.52 -0.001044 0.001914362896650228 0.01004021506054409 0.03689281308000388 +3.52 3.8 -0.000949 0.002894665604277776 0.01446735263014456 0.05576897076363641 -0.7074245932371614 1.236603683432769 + + + Fe-H.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Fe + H + a7ec1a76621fdd5350c7ab22a6220887 + $Id: Fe-H.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Fe-H.skf $ + + + Fe + 1bede5007a1be186954f25ec2e25646c + trunk/skful/trans3d + + + H + 899f0bca0d424a7e655b640ab49cedc1 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.0100 0.0714 0.5099 3.6411 26.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + + 1s + 0.5 1.0 2.0 + 2 + 2 + 3.0 + 2.5 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + FeH2 from 1.12-2.72A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 10-30kcal.(Maximum error in test + can be as large as 50kcal/mol) + Geometries have an accuracy of 0.06-0.1 A in bond. + lengths and of about 10 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Fe-N.skf b/skfiles/Fe-N.skf new file mode 100644 index 0000000..5c47b5b --- /dev/null +++ b/skfiles/Fe-N.skf @@ -0,0 +1,689 @@ +0.02, 520 +20*1.0 +5*0.0 3.772855649853e-01 3.741003725366e-01 0.0 4.338179721042e-03 3.777357424416e-01 5*0.0 2.871397904242e-01 2.870631790377e-01 0.0 5.657041826868e-03 3.710842692711e-01 +5*0.0 3.907931776703e-01 3.787496077085e-01 0.0 1.179041509705e-02 4.533335310935e-01 5*0.0 2.874871319909e-01 2.871785075922e-01 0.0 1.131469705802e-02 3.713575258877e-01 +5*0.0 4.109277635675e-01 3.859780670296e-01 0.0 2.316006853641e-02 5.342404695624e-01 5*0.0 2.880746292338e-01 2.873724844579e-01 0.0 1.697511028571e-02 3.718504518336e-01 +5*0.0 4.351691888175e-01 3.951965117735e-01 0.0 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-0.05778999285072984 +3.92 3.96 0.059704 -0.06184237705850281 0.02912897382339822 -0.061113684020707 +3.96 4 0.057273 -0.05980540483593035 0.02179533174091338 -0.04150527106635149 +4 4.04 0.054913 -0.05826100359777576 0.01681469921295119 -0.05411523171384695 +4.04 4.08 0.052606 -0.05717558077296613 0.01032087140728955 -0.03890880207833589 +4.08 4.12 0.050333 -0.05653667331035898 0.005651815157889242 -0.04024955997284221 +4.12 4.16 0.048078 -0.05627772598559748 0.000821867961148172 -0.0344679580303124 +4.16 4.2 0.045826 -0.05637742274725113 -0.003314287002489319 -0.04062860790580135 +4.2 4.24 0.043563 -0.05683758302539812 -0.008189719951185486 -0.006142610346468077 +4.24 4.28 0.041276 -0.057522245151156 -0.008926833192761656 -0.04417595070843558 +4.28 4.32 0.038958 -0.05844843636997743 -0.01422794727777393 0.01097141318025997 +4.32 4.36 0.036598 -0.0595340093689341 -0.01291137769614273 -0.03095970201253149 +4.36 4.4 0.034194 -0.06071552615428567 -0.01662654193764651 0.0191173948696641 +4.4 4.44 0.03174 -0.061953886013923 -0.01433245455328682 0.001365122534142976 +4.44 4.48 0.029239 -0.06309392979002205 -0.01416863984918966 0.02229711499352902 +4.48 4.52 0.026694 -0.06412039482598829 -0.01149298604996618 0.0188214174910119 +4.52 4.56 0.024112 -0.06494949090602872 -0.009234415951044799 0.0899172150440785 +4.56 4.6 0.021505 -0.06525664154990073 0.00155564985424463 -0.1441152776681441 +4.6 4.64 0.018888 -0.06582394289436824 -0.01573818346593268 0.8302938956285116 +4.64 4.68 0.016283 -0.063097586872626 0.0838970840094888 -2.755185304845914 +4.68 4.96 0.013717 -0.0696107096151273 -0.2467251525720212 1.722200621280671 -1.334526210241937 -2.606424198277773 + + + Fe-N.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Fe + N + 0fed25a4d5a4ecbc01ce48cb89c877c6 + $Id: Fe-N.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Fe-N.skf $ + + + Fe + 1bede5007a1be186954f25ec2e25646c + trunk/skful/trans3d + + + N + 975e42dc6e8766b848a825a7d19a0a43 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.0100 0.0714 0.5099 3.6411 26.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + FeNH from 1.16-1.64 A, FeNH2+ from 1.64-2.92A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 10-30kcal.(Maximum error in test + can be as large as 50kcal/mol) + Geometries have an accuracy of 0.06-0.1 A in bond. + lengths and of about 10 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Fe-O.skf b/skfiles/Fe-O.skf new file mode 100644 index 0000000..8a27b6b --- /dev/null +++ b/skfiles/Fe-O.skf @@ -0,0 +1,729 @@ +0.02, 520 +20*1.0 +5*0.0 3.788949043015e-01 3.738388266211e-01 0.0 8.932288520325e-03 4.475279875939e-01 5*0.0 2.252407576689e-01 2.251576843003e-01 0.0 5.366852936126e-03 2.708144635781e-01 +5*0.0 4.003655440656e-01 3.812231860226e-01 0.0 2.279541724922e-02 5.503932661513e-01 5*0.0 2.256187351250e-01 2.252829530985e-01 0.0 1.073686116220e-02 2.711274055786e-01 +5*0.0 4.324738329230e-01 3.927251663372e-01 0.0 4.286768987186e-02 6.611082676610e-01 5*0.0 2.262624709731e-01 2.254945578643e-01 0.0 1.611567754941e-02 2.717001158742e-01 +5*0.0 4.713498253501e-01 4.074373584415e-01 0.0 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0.3419973502256615 -0.8936438150898383 +5.44 5.48 -0.017438 0.1265702338007389 0.2347600924148808 -0.9128984358339389 +5.48 5.6 -0.012058 0.1409691287019265 0.1252122801148081 7.912648630586924 -193.5304106153205 795.5591255808828 + + + Fe-O.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Fe + O + 383ee706bf208ecaa1c927c5735164b9 + $Id: Fe-O.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Fe-O.skf $ + + + Fe + 1bede5007a1be186954f25ec2e25646c + trunk/skful/trans3d + + + O + 1307bccbc31ef5eca3b6ffdd0eb53197 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.0100 0.0714 0.5099 3.6411 26.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + FeO from 1.30-1.66 A, HFeOH from 1.66-1.80A, FeOH2(2+) from 1.80-3.07A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 10-30kcal.(Maximum error in test + can be as large as 50kcal/mol) + Geometries have an accuracy of 0.06-0.1 A in bond. + lengths and of about 10 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/H-Co.skf b/skfiles/H-Co.skf new file mode 100644 index 0000000..67cbf5e --- /dev/null +++ b/skfiles/H-Co.skf @@ -0,0 +1,649 @@ +0.02, 520 +20*1.0 +7*0.0 -1.579151167262e-03 2.766211545815e-03 2.237866339904e-02 7*0.0 1.588137553889e-04 -6.407770311838e-03 4.342699125045e-01 +7*0.0 -6.212786449960e-03 4.528785942443e-03 1.980430554849e-02 7*0.0 6.340424471559e-04 -1.281384028764e-02 4.343413546950e-01 +7*0.0 -1.363955194996e-02 4.771486347916e-03 1.722099901989e-02 7*0.0 1.422118824561e-03 -1.921707738240e-02 4.344590397415e-01 +7*0.0 -2.351996868284e-02 3.328359882230e-03 1.532165189353e-02 7*0.0 2.517300346939e-03 -2.561721680799e-02 4.346218269029e-01 +7*0.0 -3.547587678355e-02 2.423118093070e-04 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-0.02223751317518735 0.09284181185057111 -1.281974561772168 +3.12 3.4 0.002804 -0.02096364612364807 -0.06099513556208913 0.9805476208059463 -3.130958324847568 3.23495777192688 + + + H-Co.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + H + Co + 85f982a6374318445ad7cb14a7141ed3 + $Id: H-Co.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/H-Co.skf $ + + + Co + 6ea4ecd6c3c241ad4604e68959f5fbc2 + trunk/skful/trans3d + + + H + 899f0bca0d424a7e655b640ab49cedc1 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.1 0.41 1.65 6.67 27.0 + 4 + 2 + 14.0 + 4.38 4.38 4.38 + + + 1s + 0.5 1.0 2.0 + 2 + 2 + 3.00 + 2.5 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + CoH2(doublet) from 1.05-1.47A, CoH3 from 1.47-2.69 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 10 degree in bond angles. + Reaction energies show errors of about 5-20 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/H-Fe.skf b/skfiles/H-Fe.skf new file mode 100644 index 0000000..23b5f8c --- /dev/null +++ b/skfiles/H-Fe.skf @@ -0,0 +1,660 @@ +0.02, 520 +20*1.0 +7*0.0 -1.447901657464e-03 3.359678141726e-03 5.226737600909e-02 7*0.0 1.576554843302e-04 -6.371195274068e-03 4.210114203501e-01 +7*0.0 -5.703884248954e-03 5.582030218420e-03 4.936411782763e-02 7*0.0 6.295018144596e-04 -1.274020307613e-02 4.210864723245e-01 +7*0.0 -1.254449742422e-02 6.062383912868e-03 4.637869881814e-02 7*0.0 1.412240808095e-03 -1.910548048343e-02 4.212099942630e-01 +7*0.0 -2.167690806714e-02 4.585869357953e-03 4.408819545511e-02 7*0.0 2.500549047200e-03 -2.546648517163e-02 4.213806557731e-01 +7*0.0 -3.277251681705e-02 1.175771948221e-03 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+3.12 3.16 0.001094 -0.01842799496890007 0.05038050950985382 -0.05451588218379171 +3.16 3.2 0.000434 -0.01465923044259397 0.04383860364779881 -0.04332106457373392 +3.2 3.24 -8.500000000000001e-05 -0.01136008326072398 0.03864007589895074 -0.03782485952127566 +3.24 3.28 -0.00048 -0.008450436514510043 0.03410109275639765 -0.03975449734120164 +3.28 3.32 -0.000766 -0.005913170681236023 0.0293305530754535 -0.03753215111382156 +3.32 3.36 -0.000958 -0.003746880760546084 0.02482669494179491 -0.02886689820356927 +3.36 3.4 -0.00107 -0.001899306276579622 0.0213626671573666 -0.03450025607190055 +3.4 3.44 -0.001114 -0.0003558941331354159 0.01722263642873853 -0.02063207750882753 +3.44 3.48 -0.001102 0.0009228828091212951 0.01474678712767922 -0.03922143389279271 +3.48 3.52 -0.001044 0.001914362896650228 0.01004021506054409 0.03689281308000388 +3.52 3.8 -0.000949 0.002894665604277776 0.01446735263014456 0.05576897076363641 -0.7074245932371614 1.236603683432769 + + + H-Fe.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + H + Fe + 6df24101bc420f744a49507c9f1dab3f + $Id: H-Fe.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/H-Fe.skf $ + + + Fe + 1bede5007a1be186954f25ec2e25646c + trunk/skful/trans3d + + + H + 899f0bca0d424a7e655b640ab49cedc1 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 1s + 0.5 1.0 2.0 + 2 + 2 + 3.0 + 2.5 + + + 3d 4s 4p + 0.0100 0.0714 0.5099 3.6411 26.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + FeH2 from 1.12-2.72A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 10-30kcal.(Maximum error in test + can be as large as 50kcal/mol) + Geometries have an accuracy of 0.06-0.1 A in bond. + lengths and of about 10 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/H-Ni.skf b/skfiles/H-Ni.skf new file mode 100644 index 0000000..5e12355 --- /dev/null +++ b/skfiles/H-Ni.skf @@ -0,0 +1,653 @@ +0.02, 520 +20*1.0 +7*0.0 -1.759480366758e-03 2.637935415062e-03 4.390096577307e-02 7*0.0 1.590472285892e-04 -7.281681454835e-03 4.850789041928e-01 +7*0.0 -6.913091295210e-03 4.051314953073e-03 4.100785622474e-02 7*0.0 6.348500073369e-04 -1.456107424158e-02 4.851435404001e-01 +7*0.0 -1.515175790393e-02 3.631676516985e-03 3.817665171829e-02 7*0.0 1.423475550652e-03 -2.183658148676e-02 4.852497182411e-01 +7*0.0 -2.607240972405e-02 1.202973436582e-03 3.618766280793e-02 7*0.0 2.518609974347e-03 -2.910765230112e-02 4.853962050134e-01 +7*0.0 -3.923636355820e-02 -3.152577184399e-03 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0.0409728083284735 -0.04382430254377016 +3.1581 3.213 0.029975 -0.003916405939248966 0.03375494569951456 -0.0466978761281277 +3.213 3.2679 0.029854 -0.0006323564983290849 0.02606380550121194 -0.02925136612892162 +3.2679 3.3228 0.029893 0.00196495761562529 0.02124610549977855 -0.09012040990925087 +3.3228 3.3777 0.03005 0.003482908549489231 0.006403273987724944 0.2144737494316743 +3.3777 3.4326 0.030296 0.006125266109915108 0.04172710051912167 -0.7556877425530039 +3.4326 3.4875 0.030633 0.003873950508118138 -0.08273467067935794 2.361063945996403 +3.4875 3.5424 0.030987 0.01613849469914246 0.3061325612262493 -9.292910304654042 +3.5424 3.7 0.031258 -0.03427492384020731 -1.224409765950282 -48.26623472226282 542.0872501581441 -1449.526455216043 + + + H-Ni.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + H + Ni + 2760ba3e252005ae31869ff4bde84586 + $Id: H-Ni.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/H-Ni.skf $ + + + Ni + cbdaf30cdd4371611b9acfdffb511cd2 + trunk/skful/trans3d + + + H + 899f0bca0d424a7e655b640ab49cedc1 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 1s + 0.5 1.0 2.0 + 2 + 2 + 3.00 + 2.5 + + + 3d 4s 4p + 0.10 0.4091 1.6733 6.8449 28.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + NiH2 from 1.03-2.63 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.19A in bond + lengths and of about 10-20 degree in bond angles. + Reaction energies show errors of about 5-30 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/H-Sc.skf b/skfiles/H-Sc.skf new file mode 100644 index 0000000..4c8e730 --- /dev/null +++ b/skfiles/H-Sc.skf @@ -0,0 +1,681 @@ +0.02, 520 +20*1.0 +7*0.0 -8.204711378015e-04 5.935370256478e-03 1.044803858235e-02 7*0.0 1.605212123468e-04 -2.177030038779e-03 1.366255528467e-01 +7*0.0 -3.248038400644e-03 1.111059121075e-02 7.835218432931e-03 7*0.0 6.414015910290e-04 -4.352713817177e-03 1.367293018437e-01 +7*0.0 -7.199506736203e-03 1.505783910803e-02 4.817095415462e-03 7*0.0 1.440615034287e-03 -6.526155659140e-03 1.369007045074e-01 +7*0.0 -1.255956012555e-02 1.753147847382e-02 2.047278026098e-03 7*0.0 2.554853299778e-03 -8.697198939782e-03 1.371382734487e-01 +7*0.0 -1.919348988205e-02 1.845600133910e-02 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svn+ssh://svn/slako/tags/skful/trans3d-0-1/H-Sc.skf $ + + + Sc + 7c625838a253a679600c2ff09a2052c8 + trunk/skful/trans3d + + + H + 899f0bca0d424a7e655b640ab49cedc1 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 1s + 0.5 1.0 2.0 + 2 + 2 + 3.0 + 2.5 + + + 3d 4s 4p + 0.01 0.0677 0.4582 3.1017 21.0 + 4 + 2 + 14.0 + 4.86 4.86 4.86 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + ScH3 from 1.41-3.01A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond. + lengths and of about 10 degree in bond angles. Sc-Sc bond length accuracy can be of 0.17A. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/H-Ti.skf b/skfiles/H-Ti.skf new file mode 100644 index 0000000..f2f3194 --- /dev/null +++ b/skfiles/H-Ti.skf @@ -0,0 +1,677 @@ +0.02, 520 +20*1.0 +7*0.0 -9.967267820618e-04 6.100723148628e-03 2.267917376821e-02 7*0.0 1.656269389916e-04 -3.423321772274e-03 1.998446512500e-01 +7*0.0 -3.944893877655e-03 1.125845570126e-02 1.969054420454e-02 7*0.0 6.616943208608e-04 -6.844778350652e-03 1.999530029174e-01 +7*0.0 -8.730060128974e-03 1.490823483796e-02 1.631867198502e-02 7*0.0 1.485794474152e-03 -1.026306190469e-02 2.001318570542e-01 +7*0.0 -1.520648094111e-02 1.678528149414e-02 1.332713837559e-02 7*0.0 2.634005984949e-03 -1.367777068884e-02 2.003795491953e-01 +7*0.0 -2.319071134862e-02 1.680586104863e-02 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+ 1s + 0.5 1.0 2.0 + 2 + 2 + 3.00 + 2.5 + + + 3d 4s 4p + 0.01 0.0685 0.469 3.212 22.0 + 4 + 2 + 14.0 + 3.6 3.6 3.6 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + TiH4 from 0.89-2.69A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 7 degree in bond angles. + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/N-Co.skf b/skfiles/N-Co.skf new file mode 100644 index 0000000..2151250 --- /dev/null +++ b/skfiles/N-Co.skf @@ -0,0 +1,721 @@ +0.02, 520 +20*1.0 +3*0.0 1.557429139731e-01 1.351059186157e-01 3.087936506724e-01 3.061821233999e-01 1.765350671277e-02 -1.538426598987e-01 2.934587028919e-01 3*0.0 -2.300491673653e-02 -1.993131586289e-02 2.922195106189e-01 2.921515854833e-01 -3.712823962467e-04 -8.158126018879e-03 3.871051361848e-01 +3*0.0 3.083751686808e-01 2.688503967677e-01 3.198079412161e-01 3.099840316050e-01 6.851461449411e-02 -2.853276476027e-01 3.603638000330e-01 3*0.0 -4.589283281798e-02 -3.981188798648e-02 2.925272927927e-01 2.922538099989e-01 -1.472705330641e-03 -1.639109053273e-02 3.873532607772e-01 +3*0.0 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0.07794234418935157 0.8751801744083242 -7.499624636649713 17.03376559482416 -12.31843013592093 + + + N-Co.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + N + Co + 935b28e550c8c6b760a0256b53bccf4d + $Id: N-Co.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/N-Co.skf $ + + + Co + 6ea4ecd6c3c241ad4604e68959f5fbc2 + trunk/skful/trans3d + + + N + 975e42dc6e8766b848a825a7d19a0a43 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + 3d 4s 4p + 0.1 0.41 1.65 6.67 27.0 + 4 + 2 + 14.0 + 4.38 4.38 4.38 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + CoN from 1.21-1.55A, HCoNH from 1.55-1.75A, CoNH3(2+, doublet) from 1.75-3.11 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 10 degree in bond angles. + Reaction energies show errors of about 5-20 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/N-Fe.skf b/skfiles/N-Fe.skf new file mode 100644 index 0000000..0d8350b --- /dev/null +++ b/skfiles/N-Fe.skf @@ -0,0 +1,689 @@ +0.02, 520 +20*1.0 +3*0.0 1.483150570712e-01 1.286479714146e-01 3.772855649853e-01 3.741003725366e-01 1.555481707183e-02 -1.870837628539e-01 3.777357424416e-01 3*0.0 -2.307148097054e-02 -1.998858874542e-02 2.871397904242e-01 2.870631790377e-01 -3.386053501867e-04 -8.282608028254e-03 3.710842692711e-01 +3*0.0 2.938598939000e-01 2.560836437630e-01 3.907931776703e-01 3.787496077085e-01 6.044209307275e-02 -3.490573111240e-01 4.533335310935e-01 3*0.0 -4.603109155051e-02 -3.992866390642e-02 2.874871319909e-01 2.871785075922e-01 -1.343457677051e-03 -1.665588366178e-02 3.713575258877e-01 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0.8302938956285116 +4.64 4.68 0.016283 -0.063097586872626 0.0838970840094888 -2.755185304845914 +4.68 4.96 0.013717 -0.0696107096151273 -0.2467251525720212 1.722200621280671 -1.334526210241937 -2.606424198277773 + + + N-Fe.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + N + Fe + 19a7b1b7da6d66e74e7cf8c0bde1eac9 + $Id: N-Fe.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/N-Fe.skf $ + + + Fe + 1bede5007a1be186954f25ec2e25646c + trunk/skful/trans3d + + + N + 975e42dc6e8766b848a825a7d19a0a43 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + 3d 4s 4p + 0.0100 0.0714 0.5099 3.6411 26.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + FeNH from 1.16-1.64 A, FeNH2+ from 1.64-2.92A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 10-30kcal.(Maximum error in test + can be as large as 50kcal/mol) + Geometries have an accuracy of 0.06-0.1 A in bond. + lengths and of about 10 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/N-Ni.skf b/skfiles/N-Ni.skf new file mode 100644 index 0000000..2f71460 --- /dev/null +++ b/skfiles/N-Ni.skf @@ -0,0 +1,710 @@ +0.02, 520 +20*1.0 +3*0.0 1.672172818825e-01 1.450760873332e-01 3.769245785527e-01 3.739581242319e-01 2.037471474456e-02 -1.755607387594e-01 3.258091181844e-01 3*0.0 -2.294573065392e-02 -1.988063868276e-02 3.595601462696e-01 3.594916941636e-01 -4.188991271113e-04 -9.828061134962e-03 4.545491719785e-01 +3*0.0 3.308787021265e-01 2.885958755799e-01 3.893641196281e-01 3.782646550515e-01 7.896334763745e-02 -3.236092308801e-01 4.008415958000e-01 3*0.0 -4.576648914817e-02 -3.970707051132e-02 3.598705794785e-01 3.595947538046e-01 -1.661284843421e-03 -1.974047143795e-02 4.548022269443e-01 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N-Ni.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + N + Ni + 0c10ee46623bc5cbaece74ab1fefc95c + $Id: N-Ni.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/N-Ni.skf $ + + + Ni + cbdaf30cdd4371611b9acfdffb511cd2 + trunk/skful/trans3d + + + N + 975e42dc6e8766b848a825a7d19a0a43 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + 3d 4s 4p + 0.10 0.4091 1.6733 6.8449 28.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + NiN(1+) from 1.18-1.72A, NiN2(1+) from 1.72-3.06A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.19A in bond + lengths and of about 10-20 degree in bond angles. + Reaction energies show errors of about 5-30 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/N-Sc.skf b/skfiles/N-Sc.skf new file mode 100644 index 0000000..9ed7021 --- /dev/null +++ b/skfiles/N-Sc.skf @@ -0,0 +1,713 @@ +0.02, 520 +20*1.0 +3*0.0 9.662442361427e-02 8.376811787900e-02 1.827377497432e-01 1.798048235791e-01 6.321092212627e-03 -1.656541374068e-01 2.785836186431e-01 3*0.0 -2.189702556683e-02 -1.896874517475e-02 3.756503297839e-02 3.749621878224e-02 -1.348283375944e-04 -1.869540902900e-03 9.842905744754e-02 +3*0.0 1.920316771943e-01 1.670051762728e-01 1.954548276553e-01 1.841328919469e-01 2.471826605076e-02 -3.165203472996e-01 3.418931731322e-01 3*0.0 -4.371987872800e-02 -3.790534053835e-02 3.787712310129e-02 3.759982462459e-02 -5.348252697322e-04 -3.821771070956e-03 9.866004165336e-02 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-0.02874809379164998 0.0143406034530191 0.3277935334557847 +5.64 5.68 0.005551 -0.02602743655482068 0.05367582746771329 -1.1684978399299 +5.68 5.96 0.004521 -0.02734215998906715 -0.0865439133238748 0.960275018012398 -2.242972783034053 1.526090084423647 + + + N-Sc.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + N + Sc + aede641bacc033c5cfde45e7b68afad9 + $Id: N-Sc.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/N-Sc.skf $ + + + Sc + 7c625838a253a679600c2ff09a2052c8 + trunk/skful/trans3d + + + N + 975e42dc6e8766b848a825a7d19a0a43 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0677 0.4582 3.1017 21.0 + 4 + 2 + 14.0 + 4.86 4.86 4.86 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HScCH2 from 1.50-2.02A, H2ScCH3 from 2.02-3.35A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond. + lengths and of about 10 degree in bond angles. Sc-Sc bond length accuracy can be of 0.17A. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/N-Ti.skf b/skfiles/N-Ti.skf new file mode 100644 index 0000000..36977a7 --- /dev/null +++ b/skfiles/N-Ti.skf @@ -0,0 +1,722 @@ +0.02, 520 +20*1.0 +3*0.0 1.123421714621e-01 9.740424759731e-02 2.467043055174e-01 2.433597609419e-01 8.195191682136e-03 -1.905502399152e-01 3.377298672025e-01 3*0.0 -2.263668450246e-02 -1.961011815450e-02 1.106251275776e-01 1.105481118848e-01 -1.879613777561e-04 -3.818265085290e-03 1.729917563974e-01 +3*0.0 2.231351112888e-01 1.941304511690e-01 2.611497908248e-01 2.482848252418e-01 3.200550169720e-02 -3.625301651505e-01 4.103234491886e-01 3*0.0 -4.518802258579e-02 -3.918323948075e-02 1.109744501881e-01 1.106640717718e-01 -7.460358668819e-04 -7.730888600056e-03 1.732558481814e-01 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(zheng_guishan@yahoo.com) + July 2004 + N + Ti + 0e2d4a8893bfb6cef9d0578094d2f6fe + $Id: N-Ti.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/N-Ti.skf $ + + + Ti + e078389800b5c45e3a79ae27da3bac6a + trunk/skful/trans3d + + + N + 975e42dc6e8766b848a825a7d19a0a43 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + 3d 4s 4p + 0.01 0.0685 0.469 3.212 22.0 + 4 + 2 + 14.0 + 3.6 3.6 3.6 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HTiN from 1.27-1.71A, H2TiNH 1.71-2.01A, H3TiNH2 2.01-3.38A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 7 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Ni-C.skf b/skfiles/Ni-C.skf new file mode 100644 index 0000000..4eac681 --- /dev/null +++ b/skfiles/Ni-C.skf @@ -0,0 +1,714 @@ +0.02, 520 +20*1.0 +5*0.0 3.038378750029e-01 3.022185005265e-01 0.0 -1.906330647839e-03 1.570550469210e-01 5*0.0 5.006496947690e-01 5.006140497868e-01 0.0 4.267795228198e-03 6.167301753315e-01 +5*0.0 3.106056652130e-01 3.045660492307e-01 0.0 -2.053868703535e-03 2.080009586422e-01 5*0.0 5.008113853244e-01 5.006677221729e-01 0.0 8.533492732698e-03 6.168674900764e-01 +5*0.0 3.204095942191e-01 3.081545563525e-01 0.0 -9.471882917572e-05 2.595160882079e-01 5*0.0 5.010850885010e-01 5.007580464432e-01 0.0 1.279580641293e-02 6.171212646356e-01 +5*0.0 3.317147570277e-01 3.126224292049e-01 0.0 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0.4416807515213411 -1.518054055264271 1.668340768423137 + + + Ni-C.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Ni + C + 9821b31e9c8318e282f94583cbe28801 + $Id: Ni-C.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Ni-C.skf $ + + + Ni + cbdaf30cdd4371611b9acfdffb511cd2 + trunk/skful/trans3d + + + C + d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.10 0.4091 1.6733 6.8449 28.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + NiCH2 from 1.29-1.85A, OCNiCH3 (1+) from 1.85-3.21A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.19A in bond + lengths and of about 10-20 degree in bond angles. + Reaction energies show errors of about 5-30 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Ni-H.skf b/skfiles/Ni-H.skf new file mode 100644 index 0000000..7a6004e --- /dev/null +++ b/skfiles/Ni-H.skf @@ -0,0 +1,653 @@ +0.02, 520 +20*1.0 +9*0.0 4.390096577307e-02 9*0.0 4.850789041928e-01 +9*0.0 4.100785622474e-02 9*0.0 4.851435404001e-01 +9*0.0 3.817665171829e-02 9*0.0 4.852497182411e-01 +9*0.0 3.618766280793e-02 9*0.0 4.853962050134e-01 +9*0.0 3.537700992624e-02 9*0.0 4.855822588330e-01 +9*0.0 3.580949876188e-02 9*0.0 4.858077678128e-01 +9*0.0 3.739214674131e-02 9*0.0 4.860732421524e-01 +9*0.0 3.994645716864e-02 9*0.0 4.863797256696e-01 +9*0.0 4.325568419544e-02 9*0.0 4.867286686124e-01 +9*0.0 4.709399222799e-02 9*0.0 4.871217877758e-01 +9*0.0 5.124513378889e-02 9*0.0 4.875609296500e-01 +9*0.0 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0.003873950508118138 -0.08273467067935794 2.361063945996403 +3.4875 3.5424 0.030987 0.01613849469914246 0.3061325612262493 -9.292910304654042 +3.5424 3.7 0.031258 -0.03427492384020731 -1.224409765950282 -48.26623472226282 542.0872501581441 -1449.526455216043 + + + Ni-H.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Ni + H + b5ac2ad2d7de557eb8e7511814b3f2a0 + $Id: Ni-H.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Ni-H.skf $ + + + Ni + cbdaf30cdd4371611b9acfdffb511cd2 + trunk/skful/trans3d + + + H + 899f0bca0d424a7e655b640ab49cedc1 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.10 0.4091 1.6733 6.8449 28.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + + 1s + 0.5 1.0 2.0 + 2 + 2 + 3.00 + 2.5 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + NiH2 from 1.03-2.63 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.19A in bond + lengths and of about 10-20 degree in bond angles. + Reaction energies show errors of about 5-30 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Ni-N.skf b/skfiles/Ni-N.skf new file mode 100644 index 0000000..c8e42d2 --- /dev/null +++ b/skfiles/Ni-N.skf @@ -0,0 +1,710 @@ +0.02, 520 +20*1.0 +5*0.0 3.769245785527e-01 3.739581242319e-01 0.0 2.156804331693e-03 3.258091181844e-01 5*0.0 3.595601462696e-01 3.594916941636e-01 0.0 5.449806878093e-03 4.545491719785e-01 +5*0.0 3.893641196281e-01 3.782646550515e-01 0.0 7.447646839963e-03 4.008415958000e-01 5*0.0 3.598705794785e-01 3.595947538046e-01 0.0 1.089925314863e-02 4.548022269443e-01 +5*0.0 4.075232448069e-01 3.848759121623e-01 0.0 1.649586166449e-02 4.772760082435e-01 5*0.0 3.603958456053e-01 3.597681428379e-01 0.0 1.634949217668e-02 4.552608950075e-01 +5*0.0 4.287407662143e-01 3.931634822436e-01 0.0 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twocnt + pbe + dense + + 3d 4s 4p + 0.10 0.4091 1.6733 6.8449 28.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + NiN(1+) from 1.18-1.72A, NiN2(1+) from 1.72-3.06A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.19A in bond + lengths and of about 10-20 degree in bond angles. + Reaction energies show errors of about 5-30 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Ni-Ni.skf b/skfiles/Ni-Ni.skf new file mode 100644 index 0000000..9e7cf15 --- /dev/null +++ b/skfiles/Ni-Ni.skf @@ -0,0 +1,716 @@ +0.02, 520 +-0.17634968 , -0.02785665 , -0.15946359 , -0.01979579, 0.40632300 , 0.18913200 , 0.23144500 , 9.0 0.0 1.0 +58.6934, 19*0.0 + -8.012598625608e+00 -8.021293867023e+00 -8.047594033745e+00 1.299582896899e-01 1.140615380007e-01 -1.603612190436e+00 -1.643004820749e+00 6.476783028216e-03 -1.860996515521e-01 -2.137994922346e+00 9.981647249975e-01 9.984976802193e-01 9.994990203099e-01 4.324050860989e-03 3.738380097481e-03 9.994284162763e-01 9.998090768061e-01 7.308511264377e-05 -7.494702554979e-03 9.996616012099e-01 + -7.870858559316e+00 -7.904407188602e+00 -8.008345618368e+00 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-0.06772851311407403 +4.28 4.32 0.018808 -0.05326828619686102 0.06120870455391173 -0.05003874080962493 +4.32 4.36 0.016772 -0.04861177578843427 0.05520405565675673 -0.04461652364746498 +4.36 4.4 0.014913 -0.04440961064940156 0.04985007281906093 -0.0527451646004966 +4.4 4.44 0.013213 -0.04067478161395907 0.04352065306700133 -0.05690281795061772 +4.44 4.48 0.011652 -0.03746626289476192 0.0366923149129272 -0.01651856359695176 +4.48 4.52 0.010211 -0.03461016680699312 0.03471008728129299 -0.1426479276620444 +4.52 4.56 0.008873000000000001 -0.03251806987726752 0.01759233596184803 0.3527352742459983 +4.56 4.6 0.007623 -0.02941755368393888 0.05992056887136785 -1.471418169322376 +4.6 4.88 0.006448 -0.03168671538697687 -0.1166496114473174 0.7375032098455834 -0.2756389068417677 -1.700038916930609 + + + Ni-Ni.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Ni + cbdaf30cdd4371611b9acfdffb511cd2 + $Id: Ni-Ni.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Ni-Ni.skf $ + + + Ni + H + b5ac2ad2d7de557eb8e7511814b3f2a0 + trunk/skful/trans3d + + + H + Ni + 2760ba3e252005ae31869ff4bde84586 + trunk/skful/trans3d + + + Ni + C + 9821b31e9c8318e282f94583cbe28801 + trunk/skful/trans3d + + + C + Ni + 1e1d055d8fc01bde015f8812d16d741d + trunk/skful/trans3d + + + Ni + N + e7b09d6e4bfba081f5ed85f35d935afa + trunk/skful/trans3d + + + N + Ni + 0c10ee46623bc5cbaece74ab1fefc95c + trunk/skful/trans3d + + + Ni + O + ee71fab04d44dff92eb0b7c0ee83a10f + trunk/skful/trans3d + + + O + Ni + d6449f39d8f15d88050faeb5d23b60cf + trunk/skful/trans3d + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.10 0.4091 1.6733 6.8449 28.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + ang + + + spline + yes +Gaussian B3LYP/SDD + Ni2 from 1.67-3.27 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.19A in bond + lengths and of about 10-20 degree in bond angles. + Reaction energies show errors of about 5-30 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Ni-O.skf b/skfiles/Ni-O.skf new file mode 100644 index 0000000..c42ec4d --- /dev/null +++ b/skfiles/Ni-O.skf @@ -0,0 +1,708 @@ +0.02, 520 +20*1.0 +5*0.0 4.092524766141e-01 4.044869727755e-01 0.0 7.287344747241e-03 4.412340670931e-01 5*0.0 2.948497688989e-01 2.947688370589e-01 0.0 5.398800641957e-03 3.513707124959e-01 +5*0.0 4.292825446908e-01 4.114125718759e-01 0.0 1.954396751220e-02 5.435700625965e-01 5*0.0 2.952178528912e-01 2.948908534763e-01 0.0 1.079994314408e-02 3.516879253449e-01 +5*0.0 4.586779588782e-01 4.220760923629e-01 0.0 3.776797240944e-02 6.486062744253e-01 5*0.0 2.958441255028e-01 2.950968490203e-01 0.0 1.620824912523e-02 3.522670857974e-01 +5*0.0 4.933416984053e-01 4.355060625936e-01 0.0 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-0.004809240216330835 +4.8915 4.945 0.330535 -0.02870326461614368 0.006861351132337631 0.0586804197738843 +4.945 4.9985 0.329028 -0.02746522595049013 0.01627955850604616 -0.1711389917427943 +4.9985 5.052 0.327579 -0.02719284092769062 -0.01118824966867216 0.6585274622725844 +5.052 5.1055 0.326193 -0.0227353729555695 0.09450540802607696 -2.371545495135484 +5.1055 5.159 0.324884 -0.03298716257713419 -0.2861276439431721 8.847245667314848 +5.159 5.2125 0.323655 0.01236626625476138 1.133855285660852 -33.17416636648646 +5.2125 5.5 0.322482 -0.1511694912269599 -4.19059841616028 -81.00243037993303 505.031412041962 -742.3466466741395 + + + Ni-O.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Ni + O + ee71fab04d44dff92eb0b7c0ee83a10f + $Id: Ni-O.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Ni-O.skf $ + + + Ni + cbdaf30cdd4371611b9acfdffb511cd2 + trunk/skful/trans3d + + + O + 1307bccbc31ef5eca3b6ffdd0eb53197 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.10 0.4091 1.6733 6.8449 28.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + NiO(triplet) from 1.21-1.66A, HNiOH from 1.66-2.91A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.19A in bond + lengths and of about 10-20 degree in bond angles. + Reaction energies show errors of about 5-30 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/O-Co.skf b/skfiles/O-Co.skf new file mode 100644 index 0000000..c65d9f0 --- /dev/null +++ b/skfiles/O-Co.skf @@ -0,0 +1,817 @@ +0.02, 620 +20*1.0 +3*0.0 2.018509659054e-01 1.751383018801e-01 3.279424391086e-01 3.237699354925e-01 2.108477464683e-02 -2.064796237612e-01 3.828341841814e-01 3*0.0 -2.548496468905e-02 -2.208144279915e-02 2.348182507762e-01 2.347427929256e-01 -3.574532348444e-04 -6.164938415508e-03 2.910837292341e-01 +3*0.0 3.992139314274e-01 3.483111394049e-01 3.455728384826e-01 3.298493510114e-01 8.159561170034e-02 -3.834167405796e-01 4.739904475322e-01 3*0.0 -5.082065055915e-02 -4.409812985032e-02 2.351612290527e-01 2.348565228953e-01 -1.415067428071e-03 -1.243085163611e-02 2.913769260587e-01 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-0.01057552963890193 0.07465734854761416 0.3995223106233468 +5 5.04 -0.012454 -0.002685234664100724 0.1226000258224158 0.4257710195025489 +5.04 5.08 -0.012338 0.009166468295304788 0.1736925481627217 0.3973936113664581 +5.08 5.12 -0.011668 0.02496936148288154 0.2213797815266967 0.1252795350315825 +5.12 5.16 -0.010307 0.04328108577316889 0.2364133257304867 -0.1172617514927642 +5.16 5.2 -0.008205 0.06163129542444257 0.2223419155513549 -1.578107529060515 +5.2 5.3 -0.005485 0.0718437325290605 0.03296901206409292 10.75469012064119 -238.1094361482936 1102.71901206412 + + + O-Co.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + O + Co + 78206d19d263e68be6c0f27b5ec66f15 + $Id: O-Co.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/O-Co.skf $ + + + Co + 6ea4ecd6c3c241ad4604e68959f5fbc2 + trunk/skful/trans3d + + + O + 1307bccbc31ef5eca3b6ffdd0eb53197 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 3d 4s 4p + 0.1 0.41 1.65 6.67 27.0 + 4 + 2 + 14.0 + 4.38 4.38 4.38 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HCoO from 1.17-1.63A, H2CoOH from 1.63-2.90A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 10 degree in bond angles. + Reaction energies show errors of about 5-20 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/O-Fe.skf b/skfiles/O-Fe.skf new file mode 100644 index 0000000..4553acd --- /dev/null +++ b/skfiles/O-Fe.skf @@ -0,0 +1,730 @@ +0.02, 520 +20*1.0 +3*0.0 1.910911908691e-01 1.657825516041e-01 3.788949043015e-01 3.738388266211e-01 1.847188740117e-02 -2.487516321958e-01 4.475279875939e-01 3*0.0 -2.546223492508e-02 -2.206121141044e-02 2.252407576689e-01 2.251576843003e-01 -3.190605448826e-04 -5.963512264049e-03 2.708144635781e-01 +3*0.0 3.782003740725e-01 3.298217936945e-01 4.003655440656e-01 3.812231860226e-01 7.156729746235e-02 -4.643723915941e-01 5.503932661513e-01 3*0.0 -5.078270258949e-02 -4.406093256550e-02 2.256187351250e-01 2.252829530985e-01 -1.263304765224e-03 -1.204841847561e-02 2.711274055786e-01 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+ Fe + 1bede5007a1be186954f25ec2e25646c + trunk/skful/trans3d + + + O + 1307bccbc31ef5eca3b6ffdd0eb53197 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 3d 4s 4p + 0.0100 0.0714 0.5099 3.6411 26.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + FeO from 1.30-1.66 A, HFeOH from 1.66-1.80A, FeOH2(2+) from 1.80-3.07A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 10-30kcal.(Maximum error in test + can be as large as 50kcal/mol) + Geometries have an accuracy of 0.06-0.1 A in bond. + lengths and of about 10 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/O-Ni.skf b/skfiles/O-Ni.skf new file mode 100644 index 0000000..0c301ff --- /dev/null +++ b/skfiles/O-Ni.skf @@ -0,0 +1,708 @@ +0.02, 520 +20*1.0 +3*0.0 2.179411964465e-01 1.891218621392e-01 4.092524766141e-01 4.044869727755e-01 2.445969612876e-02 -2.371352003026e-01 4.412340670931e-01 3*0.0 -2.563259830774e-02 -2.221011345663e-02 2.948497688989e-01 2.947688370589e-01 -4.102518182422e-04 -7.807358323193e-03 3.513707124959e-01 +3*0.0 4.307360123646e-01 3.759899989581e-01 4.292825446908e-01 4.114125718759e-01 9.452168618978e-02 -4.378661513136e-01 5.435700625965e-01 3*0.0 -5.110469398344e-02 -4.435059430859e-02 2.952178528912e-01 2.948908534763e-01 -1.623932310665e-03 -1.572975777238e-02 3.516879253449e-01 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1.133855285660852 -33.17416636648646 +5.2125 5.5 0.322482 -0.1511694912269599 -4.19059841616028 -81.00243037993303 505.031412041962 -742.3466466741395 + + + O-Ni.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + O + Ni + d6449f39d8f15d88050faeb5d23b60cf + $Id: O-Ni.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/O-Ni.skf $ + + + Ni + cbdaf30cdd4371611b9acfdffb511cd2 + trunk/skful/trans3d + + + O + 1307bccbc31ef5eca3b6ffdd0eb53197 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 3d 4s 4p + 0.10 0.4091 1.6733 6.8449 28.0 + 4 + 2 + 14.0 + 3.2 3.2 3.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + NiO(triplet) from 1.21-1.66A, HNiOH from 1.66-2.91A + + + Parameter set tested in combination for all O, N, C, H interactions. + Geometries have an accuracy of 0.19A in bond + lengths and of about 10-20 degree in bond angles. + Reaction energies show errors of about 5-30 kcal. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/O-Sc.skf b/skfiles/O-Sc.skf new file mode 100644 index 0000000..462f3ca --- /dev/null +++ b/skfiles/O-Sc.skf @@ -0,0 +1,705 @@ +0.02, 520 +20*1.0 +3*0.0 1.199398680076e-01 1.039964314620e-01 1.048164118073e-01 1.003242184209e-01 7.234794255350e-03 -2.107514916836e-01 2.147128481123e-01 3*0.0 -2.325107588938e-02 -2.014253642100e-02 1.412110304176e-03 1.357448528307e-03 -1.010585486173e-04 5.053944069042e-04 3.018794187278e-02 +3*0.0 2.381634317534e-01 2.072429390384e-01 1.242905690981e-01 1.069534856380e-01 2.820595488694e-02 -4.021680136717e-01 3.000883837323e-01 3*0.0 -4.641211874610e-02 -4.024604259135e-02 1.661827869157e-03 1.440033928232e-03 -3.991293326005e-04 9.061566442097e-04 3.037826750494e-02 +3*0.0 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0.006711695330145461 0.02320483245985213 +5.2 5.24 0.004923 -0.01773227672292263 0.009496275225327718 -0.04535892880654846 +5.24 5.28 0.004226 -0.01719029756316785 0.004053203768541899 0.205105882766369 +5.28 5.32 0.003558 -0.01588153302440592 0.0286659097005062 -0.6969396022589448 +5.32 5.6 0.002924 -0.01693357033920837 -0.05496684257056726 0.5528698771167744 -1.138750607237879 0.5750019653661488 + + + O-Sc.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + O + Sc + 1e2023deedbf3d0c1b4a22a742fd20e8 + $Id: O-Sc.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/O-Sc.skf $ + + + Sc + Sc + 7c625838a253a679600c2ff09a2052c8 + trunk/skful/trans3d + + + O + 1307bccbc31ef5eca3b6ffdd0eb53197 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 3d 4s 4p + 0.01 0.0677 0.4582 3.1017 21.0 + 4 + 2 + 14.0 + 4.86 4.86 4.86 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HScO from 1.27-1.76A, H2ScOH from 1.76-3.04A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond. + lengths and of about 10 degree in bond angles. Sc-Sc bond length accuracy can be of 0.17A. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/O-Ti.skf b/skfiles/O-Ti.skf new file mode 100644 index 0000000..a5ac3d0 --- /dev/null +++ b/skfiles/O-Ti.skf @@ -0,0 +1,722 @@ +0.02, 520 +20*1.0 +3*0.0 1.406666312850e-01 1.219810651917e-01 1.770393342840e-01 1.718759120405e-01 9.462208374108e-03 -2.448453594089e-01 2.956409067842e-01 3*0.0 -2.434496609360e-02 -2.109094267572e-02 6.307444807245e-02 6.300749000299e-02 -1.540781503015e-04 -1.177331392712e-03 9.021691061656e-02 +3*0.0 2.791442823029e-01 2.430052845144e-01 1.993410772623e-01 1.794806236815e-01 3.684300241271e-02 -4.653612941804e-01 3.937489862723e-01 3*0.0 -4.858514136502e-02 -4.213645256722e-02 6.338003931054e-02 6.310860573855e-02 -6.096465602277e-04 -2.475799215000e-03 9.045711907097e-02 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5.2 -0.014621 0.1397553406301521 0.09072182070539199 -1.521383411479919 +5.2 5.3 -0.008983 0.1397104459114798 -0.09184418867219843 8.759058113278417 -257.3196893098282 1290.33081132784 + + + O-Ti.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + O + Ti + b179ec5f0e764c45e74dfebb64599a53 + $Id: O-Ti.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/O-Ti.skf $ + + + Ti + e078389800b5c45e3a79ae27da3bac6a + trunk/skful/trans3d + + + O + 1307bccbc31ef5eca3b6ffdd0eb53197 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 3d 4s 4p + 0.01 0.0685 0.469 3.212 22.0 + 4 + 2 + 14.0 + 3.6 3.6 3.6 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + H2TiO from 1.19-1.67A, H3TiOH 1.67-2.95A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 7 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Sc-C.skf b/skfiles/Sc-C.skf new file mode 100644 index 0000000..f946f75 --- /dev/null +++ b/skfiles/Sc-C.skf @@ -0,0 +1,724 @@ +0.02, 520 +20*1.0 +5*0.0 2.042323158383e-01 2.025542438444e-01 0.0 3.383373962373e-03 2.479796839866e-01 5*0.0 1.573522698737e-01 1.572893377511e-01 0.0 5.116334968222e-03 2.472860275839e-01 +5*0.0 2.115048797657e-01 2.050278195633e-01 0.0 8.195379852193e-03 2.913462176360e-01 5*0.0 1.576368376878e-01 1.573839535901e-01 0.0 1.023327935532e-02 2.474956502695e-01 +5*0.0 2.227934714344e-01 2.089729863799e-01 0.0 1.500773249128e-02 3.428557815898e-01 5*0.0 1.581157680848e-01 1.575425917163e-01 0.0 1.535215162258e-02 2.478669379346e-01 +5*0.0 2.371515177767e-01 2.141761742159e-01 0.0 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0.007390792934919823 +5.8 5.84 0.010302 -0.02389393283321185 -0.002052689112900255 0.01627524857991908 +5.84 5.88 0.009344 -0.02398002676906026 -9.965928330996242e-05 0.0212582127454172 +5.88 5.92 0.008385999999999999 -0.02388596009054705 0.002451326246140104 0.008066900438425881 +5.92 5.96 0.007435 -0.0236511328687514 0.003419354298751211 0.04022418550086664 +5.96 6 0.006497 -0.02318450843444714 0.008246256558855211 -0.04396364244190642 +6 6.04 0.00558 -0.02273583339345988 0.002970619465826436 0.2762553842667781 +6.04 6.08 0.004693 -0.02117215799171323 0.03612126557783983 -0.9048078946252168 +6.08 6.36 0.003846 -0.02262553463968709 -0.07245568177718628 0.755852521349696 -1.63225836026872 0.9354678230404879 + + + Sc-C.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Sc + C + 9be72c7eb754387a877c5fc5a5e13add + $Id: Sc-C.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Sc-C.skf $ + + + Sc + 7c625838a253a679600c2ff09a2052c8 + trunk/skful/trans3d + + + C + d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0677 0.4582 3.1017 21.0 + 4 + 2 + 14.0 + 4.86 4.86 4.86 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HScCH2 from 1.50-2.02A, H2ScCH3 from 2.02-3.35A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond. + lengths and of about 10 degree in bond angles. Sc-Sc bond length accuracy can be of 0.17A. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Sc-H.skf b/skfiles/Sc-H.skf new file mode 100644 index 0000000..638ef1e --- /dev/null +++ b/skfiles/Sc-H.skf @@ -0,0 +1,682 @@ +0.02, 520 +20*1.0 +9*0.0 1.044803858235e-02 9*0.0 1.366255528467e-01 +9*0.0 7.835218432931e-03 9*0.0 1.367293018437e-01 +9*0.0 4.817095415462e-03 9*0.0 1.369007045074e-01 +9*0.0 2.047278026098e-03 9*0.0 1.371382734487e-01 +9*0.0 -7.719176418273e-05 9*0.0 1.374407105115e-01 +9*0.0 -1.346337689725e-03 9*0.0 1.378071067160e-01 +9*0.0 -1.674952375977e-03 9*0.0 1.382370352938e-01 +9*0.0 -1.058358900238e-03 9*0.0 1.387305733702e-01 +9*0.0 4.502814068034e-04 9*0.0 1.392882775993e-01 +9*0.0 2.764162261340e-03 9*0.0 1.399111316985e-01 +9*0.0 5.777019599760e-03 9*0.0 1.406004784221e-01 +9*0.0 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-0.003484314445660401 -0.004064187934781853 0.04492622690730051 +4.36 4.4 0.001232 -0.003593803591287907 0.001326959294094212 -0.1620467377974114 +4.4 4.68 0.00108 -0.004265471189187946 -0.01811864924159517 0.02858499906427214 0.3878329072840551 -0.8579143110368674 + + + Sc-H.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Sc + H + 74c1d5edea26aa5c38fced233be74b88 + $Id: Sc-H.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Sc-H.skf $ + + + Sc + Sc + 7c625838a253a679600c2ff09a2052c8 + trunk/skful/trans3d + + + H + 899f0bca0d424a7e655b640ab49cedc1 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0677 0.4582 3.1017 21.0 + 4 + 2 + 14.0 + 4.86 4.86 4.86 + + + 1s + 0.5 1.0 2.0 + 2 + 2 + 3.0 + 2.5 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + ScH3 from 1.41-3.01A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond. + lengths and of about 10 degree in bond angles. Sc-Sc bond length accuracy can be of 0.17A. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Sc-N.skf b/skfiles/Sc-N.skf new file mode 100644 index 0000000..e757540 --- /dev/null +++ b/skfiles/Sc-N.skf @@ -0,0 +1,713 @@ +0.02, 520 +20*1.0 +5*0.0 1.827377497432e-01 1.798048235791e-01 0.0 6.232811657866e-03 2.785836186431e-01 5*0.0 3.756503297839e-02 3.749621878224e-02 0.0 4.693528108427e-03 9.842905744754e-02 +5*0.0 1.954548276553e-01 1.841328919469e-01 0.0 1.499562488340e-02 3.418931731322e-01 5*0.0 3.787712310129e-02 3.759982462459e-02 0.0 9.389452390535e-03 9.866004165336e-02 +5*0.0 2.152067166376e-01 1.910339840889e-01 0.0 2.729594600250e-02 4.172439526964e-01 5*0.0 3.840549040974e-02 3.777417075695e-02 0.0 1.409146898667e-02 9.907713510104e-02 +5*0.0 2.403709611488e-01 2.001396021424e-01 0.0 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+ + N + 975e42dc6e8766b848a825a7d19a0a43 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0677 0.4582 3.1017 21.0 + 4 + 2 + 14.0 + 4.86 4.86 4.86 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HScCH2 from 1.50-2.02A, H2ScCH3 from 2.02-3.35A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond. + lengths and of about 10 degree in bond angles. Sc-Sc bond length accuracy can be of 0.17A. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Sc-O.skf b/skfiles/Sc-O.skf new file mode 100644 index 0000000..5ce7d48 --- /dev/null +++ b/skfiles/Sc-O.skf @@ -0,0 +1,704 @@ +0.02, 520 +20*1.0 +5*0.0 1.048164118073e-01 1.003242184209e-01 0.0 7.348632693274e-03 2.147128481123e-01 5*0.0 1.412110304176e-03 1.357448528307e-03 0.0 3.847650484641e-03 3.018794187278e-02 +5*0.0 1.242905690981e-01 1.069534856380e-01 0.0 1.868064568442e-02 3.000883837323e-01 5*0.0 1.661827869157e-03 1.440033928232e-03 0.0 7.698693205700e-03 3.037826750494e-02 +5*0.0 1.545312927955e-01 1.175224019607e-01 0.0 3.558001965799e-02 4.018297642836e-01 5*0.0 2.090683808692e-03 1.580249224933e-03 0.0 1.155861456834e-02 3.073884008241e-02 +5*0.0 1.930643311705e-01 1.314655154471e-01 0.0 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1b0cd19d472d372d21bc80cf45555c51 + $Id: Sc-O.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Sc-O.skf $ + + + Sc + 7c625838a253a679600c2ff09a2052c8 + trunk/skful/trans3d + + + O + 1307bccbc31ef5eca3b6ffdd0eb53197 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0677 0.4582 3.1017 21.0 + 4 + 2 + 14.0 + 4.86 4.86 4.86 + + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HScO from 1.27-1.76A, H2ScOH from 1.76-3.04A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond. + lengths and of about 10 degree in bond angles. Sc-Sc bond length accuracy can be of 0.17A. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Sc-Sc.skf b/skfiles/Sc-Sc.skf new file mode 100644 index 0000000..b6d6490 --- /dev/null +++ b/skfiles/Sc-Sc.skf @@ -0,0 +1,729 @@ +0.02, 520 +-0.12385035, -0.05443446, -0.15259967, -0.00624746, 0.327166, 0.137842, 0.188805, 1.0, 0.0, 2.0 +44.9559, 19*0.0 + -3.059444504509e+00 -3.060774417377e+00 -3.064779292821e+00 3.862698882611e-02 3.369814549762e-02 -1.196216756111e+00 -1.210931973662e+00 1.394711451255e-03 -9.277139353962e-02 -1.487538993712e+00 9.992652231342e-01 9.993987029454e-01 9.997995349199e-01 3.996009871064e-03 3.458852864622e-03 9.995966278501e-01 9.998653941937e-01 1.956374291619e-05 -6.209802500808e-03 9.997727540919e-01 + -3.037615738014e+00 -3.042846602542e+00 -3.058775961517e+00 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0.00771581988991045 +4.8 4.84 0.030098 -0.0825708376356933 0.03666269190326389 0.002706224726755783 +4.84 4.88 0.026854 -0.07962483240474376 0.03698743887047459 0.0283342812030526 +4.88 4.92 0.02373 -0.07652983274533114 0.0403875526148409 0.008956650460950382 +4.92 4.96 0.020734 -0.0732558366139313 0.04146235067015495 0.07646411695322584 +4.96 5 0.017875 -0.06957182079894342 0.05063804470454206 -0.1429381182738471 +5 5.04 0.015164 -0.06620688019029451 0.03348547051168039 0.7609133561421066 +5.04 5.08 0.012618 -0.05987565843987797 0.1247950732487333 -2.681965306294583 +5.08 5.36 0.010251 -0.06276548605019332 -0.1970407635066169 2.244898147826216 -5.397112584793672 3.872667999360159 + + + Sc-Sc.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Sc + Sc + 7c625838a253a679600c2ff09a2052c8 + $Id: Sc-Sc.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Sc-Sc.skf $ + + + H + Sc + e582e19544462fc0ac3b71a1da327222 + trunk/skful/trans3d + + + Sc + H + 74c1d5edea26aa5c38fced233be74b88 + trunk/skful/trans3d + + + C + Sc + 18b9ce543c1a0f13c8917e2aad8c3376 + trunk/skful/trans3d + + + Sc + C + 9be72c7eb754387a877c5fc5a5e13add + trunk/skful/trans3d + + + N + Sc + aede641bacc033c5cfde45e7b68afad9 + trunk/skful/trans3d + + + Sc + N + 501fae4e5b9304b93bfd650b4032f150 + trunk/skful/trans3d + + + Sc + O + 1b0cd19d472d372d21bc80cf45555c51 + trunk/skful/trans3d + + + O + Sc + 1e2023deedbf3d0c1b4a22a742fd20e8 + trunk/skful/trans3d + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0677 0.4582 3.1017 21.0 + 4 + 2 + 14.0 + 4.86 4.86 4.86 + + ang + + + spline + yes +Gaussian B3LYP/SDD + Sc2 from 1.83-2.83A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond. + lengths and of about 10 degree in bond angles. Sc-Sc bond length accuracy can be of 0.17A. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Ti-C.skf b/skfiles/Ti-C.skf new file mode 100644 index 0000000..0159139 --- /dev/null +++ b/skfiles/Ti-C.skf @@ -0,0 +1,724 @@ +0.02, 520 +20*1.0 +5*0.0 2.562688762847e-01 2.543701928301e-01 0.0 3.252875402074e-03 2.808530057005e-01 5*0.0 2.456766101847e-01 2.456132566893e-01 0.0 5.374216309389e-03 3.362157951716e-01 +5*0.0 2.644651019764e-01 2.571657834305e-01 0.0 8.149976764840e-03 3.304927293539e-01 5*0.0 2.459632464272e-01 2.457085319888e-01 0.0 1.074858727073e-02 3.364338876255e-01 +5*0.0 2.770839548032e-01 2.615998465710e-01 0.0 1.530577560012e-02 3.882660200426e-01 5*0.0 2.464461873236e-01 2.458683855015e-01 0.0 1.612407537578e-02 3.368223176145e-01 +5*0.0 2.929613023632e-01 2.674053003405e-01 0.0 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+ d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0685 0.469 3.212 22.0 + 4 + 2 + 14.0 + 3.6 3.6 3.6 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HTiCH from 1.40-1.76A, H2TiCH2 1.76-1.92A, H3TiCH3 1.92-3.22A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 7 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Ti-H.skf b/skfiles/Ti-H.skf new file mode 100644 index 0000000..c587ff7 --- /dev/null +++ b/skfiles/Ti-H.skf @@ -0,0 +1,679 @@ +0.02, 520 +20*1.0 +9*0.0 2.267917376821e-02 9*0.0 1.998446512500e-01 +9*0.0 1.969054420454e-02 9*0.0 1.999530029174e-01 +9*0.0 1.631867198502e-02 9*0.0 2.001318570542e-01 +9*0.0 1.332713837559e-02 9*0.0 2.003795491953e-01 +9*0.0 1.115536237143e-02 9*0.0 2.006946723581e-01 +9*0.0 1.002703439913e-02 9*0.0 2.010763012089e-01 +9*0.0 1.001629740503e-02 9*0.0 2.015240871416e-01 +9*0.0 1.109965624263e-02 9*0.0 2.020382674707e-01 +9*0.0 1.319336180027e-02 9*0.0 2.026196206642e-01 +9*0.0 1.617672186392e-02 9*0.0 2.032693906769e-01 +9*0.0 1.990937167600e-02 9*0.0 2.039891962769e-01 +9*0.0 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+4.32 4.6 0.003037 -0.01380435696748563 -0.05275089379663299 0.2381710061198914 0.3621912373529704 -1.447191642651759 + + + Ti-H.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Ti + H + 5e2104740266977b5e904454ee21067b + $Id: Ti-H.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Ti-H.skf $ + + + Ti + e078389800b5c45e3a79ae27da3bac6a + trunk/skful/trans3d + + + H + 899f0bca0d424a7e655b640ab49cedc1 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0685 0.469 3.212 22.0 + 4 + 2 + 14.0 + 3.6 3.6 3.6 + + + 1s + 0.5 1.0 2.0 + 2 + 2 + 3.00 + 2.5 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + TiH4 from 0.89-2.69A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 7 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Ti-N.skf b/skfiles/Ti-N.skf new file mode 100644 index 0000000..260ac9e --- /dev/null +++ b/skfiles/Ti-N.skf @@ -0,0 +1,722 @@ +0.02, 520 +20*1.0 +5*0.0 2.467043055174e-01 2.433597609419e-01 0.0 6.873809015075e-03 3.377298672025e-01 5*0.0 1.106251275776e-01 1.105481118848e-01 0.0 5.313707733956e-03 1.729917563974e-01 +5*0.0 2.611497908248e-01 2.482848252418e-01 0.0 1.666310749384e-02 4.103234491886e-01 5*0.0 1.109744501881e-01 1.106640717718e-01 0.0 1.062959291972e-02 1.732558481814e-01 +5*0.0 2.834256068979e-01 2.561044347782e-01 0.0 3.045168805895e-02 4.950506682118e-01 5*0.0 1.115659408597e-01 1.108592283643e-01 0.0 1.595131844644e-02 1.737326314785e-01 +5*0.0 3.115271037165e-01 2.663600658125e-01 0.0 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-0.01620487550408068 +5.84 5.88 0.005972 -0.01920277733806659 0.009907371528171813 0.0196765480873304 +5.88 5.92 0.005221 -0.01831574018499365 0.01226855729865146 -1.316845245809734e-06 +5.92 5.96 0.004508 -0.01733426192195871 0.01226839927722197 -0.03529628070634319 +5.96 6 0.003832 -0.0165222121271714 0.00803284559246078 0.1880614396706176 +6 6.04 0.003196 -0.01497688956935558 0.03060021835293492 -0.6700744779761338 +6.04 6.32 0.002603 -0.01574522959540623 -0.04980871900420121 0.5528879569091922 -1.291669649933961 0.8791191623971186 + + + Ti-N.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Ti + N + fc704984b928e5015258f7c8a74ca63e + $Id: Ti-N.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Ti-N.skf $ + + + Ti + e078389800b5c45e3a79ae27da3bac6a + trunk/skful/trans3d + + + N + 975e42dc6e8766b848a825a7d19a0a43 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0685 0.469 3.212 22.0 + 4 + 2 + 14.0 + 3.6 3.6 3.6 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + HTiN from 1.27-1.71A, H2TiNH 1.71-2.01A, H3TiNH2 2.01-3.38A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 7 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Ti-O.skf b/skfiles/Ti-O.skf new file mode 100644 index 0000000..d894562 --- /dev/null +++ b/skfiles/Ti-O.skf @@ -0,0 +1,722 @@ +0.02, 520 +20*1.0 +5*0.0 1.770393342840e-01 1.718759120405e-01 0.0 8.984393342162e-03 2.956409067842e-01 5*0.0 6.307444807245e-02 6.300749000299e-02 0.0 4.535318974222e-03 9.021691061656e-02 +5*0.0 1.993410772623e-01 1.794806236815e-01 0.0 2.256858174959e-02 3.937489862723e-01 5*0.0 6.338003931054e-02 6.310860573855e-02 0.0 9.074346338968e-03 9.045711907097e-02 +5*0.0 2.337418503557e-01 1.915554736782e-01 0.0 4.245643852638e-02 5.084956379540e-01 5*0.0 6.390379769870e-02 6.328007116813e-02 0.0 1.362318988518e-02 9.090704454258e-02 +5*0.0 2.771811011291e-01 2.073979754202e-01 0.0 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0.007969385327328339 0.2033779090836455 0.5128114433286972 +4.96 5 -0.032165 0.02670111298199775 0.2649152822830892 0.4076723291741233 +5 5.04 -0.030647 0.0498511627446807 0.3138359617839841 0.2158742399749422 +5.04 5.08 -0.028137 0.07599423603927918 0.3397408705809772 -0.1305442890739938 +5.08 5.12 -0.024562 0.1025468930982022 0.3240755558920979 -0.553072083678915 +5.12 5.16 -0.019977 0.1258181915679113 0.2577069058506281 -1.391542376210299 +5.16 5.2 -0.014621 0.1397553406301521 0.09072182070539199 -1.521383411479919 +5.2 5.3 -0.008983 0.1397104459114798 -0.09184418867219843 8.759058113278417 -257.3196893098282 1290.33081132784 + + + Ti-O.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Ti + O + 56b9b1f90cc3a81ad19077495ca259bb + $Id: Ti-O.skf 2645 2007-09-18 12:13:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Ti-O.skf $ + + + Ti + e078389800b5c45e3a79ae27da3bac6a + trunk/skful/trans3d + + + O + 1307bccbc31ef5eca3b6ffdd0eb53197 + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0685 0.469 3.212 22.0 + 4 + 2 + 14.0 + 3.6 3.6 3.6 + + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + H2TiO from 1.19-1.67A, H3TiOH 1.67-2.95A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 7 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + + 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 the 2007 JCTC paper). + + + diff --git a/skfiles/Ti-Ti.skf b/skfiles/Ti-Ti.skf new file mode 100644 index 0000000..82bae45 --- /dev/null +++ b/skfiles/Ti-Ti.skf @@ -0,0 +1,706 @@ +0.02, 520 +-0.16231637, -0.05443858, -0.1625926, -0.02764703, 0.35522, 0.144317, 0.200197, 2.0, 0.0, 2.0 +47.867, 19*0.0 + -3.939063758382e+00 -3.941088650694e+00 -3.947189211211e+00 5.654863116895e-02 4.937087559543e-02 -1.559212081002e+00 -1.581322360711e+00 2.104477255774e-03 -1.313471880465e-01 -1.883609904648e+00 9.990789449714e-01 9.992462353178e-01 9.997486959438e-01 4.847924194104e-03 4.195792714930e-03 9.994622624168e-01 9.998205307331e-01 3.187811228937e-05 -6.686301731231e-03 9.997033620659e-01 + -3.905855355756e+00 -3.913802177403e+00 -3.938049792129e+00 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0.054715 -0.1675485416985908 -0.8840065368187737 -2.630744920125444 38.63916225260714 -68.70458114933619 + + + Ti-Ti.skf + Guishan Zheng (zheng_guishan@yahoo.com) + July 2004 + Ti + e078389800b5c45e3a79ae27da3bac6a + $Id: Ti-Ti.skf 2646 2007-09-18 12:20:35Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/trans3d-0-1/Ti-Ti.skf $ + + + Ti + H + 5e2104740266977b5e904454ee21067b + trunk/skful/trans3d + + + H + Ti + a1eee1f8027702509e685a8699828cd0 + trunk/skful/trans3d + + + Ti + C + 4f55114a62a0c6f5ab1f759895837fff + trunk/skful/trans3d + + + C + Ti + 4aa36b48cfaf09923a34f5bf5ca2aa5d + trunk/skful/trans3d + + + Ti + N + fc704984b928e5015258f7c8a74ca63e + trunk/skful/trans3d + + + N + Ti + 0e2d4a8893bfb6cef9d0578094d2f6fe + trunk/skful/trans3d + + + Ti + O + 56b9b1f90cc3a81ad19077495ca259bb + trunk/skful/trans3d + + + O + Ti + b179ec5f0e764c45e74dfebb64599a53 + trunk/skful/trans3d + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0685 0.469 3.212 22.0 + 4 + 2 + 14.0 + 3.6 3.6 3.6 + + ang + + + spline + yes +Gaussian B3LYP/SDD + Ti2 from 1.42-3.02 A + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5-20 kcal. + Geometries have an accuracy of 0.06 A in bond + lengths and of about 7 degree in bond angles. + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + Blank + + More detailed test results refer to the paper entitled " Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni" by Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-1367 (2007). + + + + + + + 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 the 2007 JCTC paper). + + +