From 57016b4363fd6180f6edff662e5fbaa95276b4bd Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?B=C3=A1lint=20Aradi?= Date: Thu, 19 Dec 2024 00:19:44 +0100 Subject: [PATCH] Release matsci-0-3 --- .github/workflows/release.yml | 55 +++ CHANGELOG.md | 5 + LICENSE | 428 ++++++++++++++++++++++ README | 121 +++++++ RELEASE.md | 12 + extras/wfc.hsd | 562 +++++++++++++++++++++++++++++ skfiles/Al-Al.skf | 627 ++++++++++++++++++++++++++++++++ skfiles/Al-C.skf | 544 ++++++++++++++++++++++++++++ skfiles/Al-Cu.skf | 512 ++++++++++++++++++++++++++ skfiles/Al-H.skf | 521 +++++++++++++++++++++++++++ skfiles/Al-Na.skf | 525 +++++++++++++++++++++++++++ skfiles/Al-O.skf | 518 +++++++++++++++++++++++++++ skfiles/Al-P.skf | 547 ++++++++++++++++++++++++++++ skfiles/Al-Si.skf | 515 +++++++++++++++++++++++++++ skfiles/B-B.skf | 590 ++++++++++++++++++++++++++++++ skfiles/B-C.skf | 510 ++++++++++++++++++++++++++ skfiles/B-H.skf | 507 ++++++++++++++++++++++++++ skfiles/B-N.skf | 523 +++++++++++++++++++++++++++ skfiles/B-O.skf | 514 +++++++++++++++++++++++++++ skfiles/C-Al.skf | 544 ++++++++++++++++++++++++++++ skfiles/C-B.skf | 510 ++++++++++++++++++++++++++ skfiles/C-C.skf | 618 ++++++++++++++++++++++++++++++++ skfiles/C-H.skf | 510 ++++++++++++++++++++++++++ skfiles/C-N.skf | 488 +++++++++++++++++++++++++ skfiles/C-O.skf | 512 ++++++++++++++++++++++++++ skfiles/C-P.skf | 567 +++++++++++++++++++++++++++++ skfiles/C-Si.skf | 504 ++++++++++++++++++++++++++ skfiles/C-Ti.skf | 516 +++++++++++++++++++++++++++ skfiles/Cu-Al.skf | 512 ++++++++++++++++++++++++++ skfiles/Cu-Cu.skf | 577 ++++++++++++++++++++++++++++++ skfiles/Cu-H.skf | 501 ++++++++++++++++++++++++++ skfiles/Cu-Na.skf | 522 +++++++++++++++++++++++++++ skfiles/Cu-O.skf | 503 ++++++++++++++++++++++++++ skfiles/Cu-Si.skf | 511 ++++++++++++++++++++++++++ skfiles/H-Al.skf | 521 +++++++++++++++++++++++++++ skfiles/H-B.skf | 507 ++++++++++++++++++++++++++ skfiles/H-C.skf | 510 ++++++++++++++++++++++++++ skfiles/H-Cu.skf | 501 ++++++++++++++++++++++++++ skfiles/H-H.skf | 644 +++++++++++++++++++++++++++++++++ skfiles/H-N.skf | 488 +++++++++++++++++++++++++ skfiles/H-Na.skf | 522 +++++++++++++++++++++++++++ skfiles/H-O.skf | 545 ++++++++++++++++++++++++++++ skfiles/H-P.skf | 520 +++++++++++++++++++++++++++ skfiles/H-Si.skf | 498 ++++++++++++++++++++++++++ skfiles/H-Ti.skf | 524 +++++++++++++++++++++++++++ skfiles/N-B.skf | 523 +++++++++++++++++++++++++++ skfiles/N-C.skf | 488 +++++++++++++++++++++++++ skfiles/N-H.skf | 488 +++++++++++++++++++++++++ skfiles/N-N.skf | 577 ++++++++++++++++++++++++++++++ skfiles/N-O.skf | 488 +++++++++++++++++++++++++ skfiles/N-P.skf | 500 ++++++++++++++++++++++++++ skfiles/N-Si.skf | 493 ++++++++++++++++++++++++++ skfiles/N-Ti.skf | 508 ++++++++++++++++++++++++++ skfiles/Na-Al.skf | 525 +++++++++++++++++++++++++++ skfiles/Na-Cu.skf | 522 +++++++++++++++++++++++++++ skfiles/Na-H.skf | 522 +++++++++++++++++++++++++++ skfiles/Na-Na.skf | 417 ++++++++++++++++++++++ skfiles/Na-O.skf | 510 ++++++++++++++++++++++++++ skfiles/Na-Si.skf | 531 +++++++++++++++++++++++++++ skfiles/O-Al.skf | 518 +++++++++++++++++++++++++++ skfiles/O-B.skf | 513 +++++++++++++++++++++++++++ skfiles/O-C.skf | 512 ++++++++++++++++++++++++++ skfiles/O-Cu.skf | 503 ++++++++++++++++++++++++++ skfiles/O-H.skf | 545 ++++++++++++++++++++++++++++ skfiles/O-N.skf | 488 +++++++++++++++++++++++++ skfiles/O-Na.skf | 510 ++++++++++++++++++++++++++ skfiles/O-O.skf | 650 ++++++++++++++++++++++++++++++++++ skfiles/O-P.skf | 565 +++++++++++++++++++++++++++++ skfiles/O-Si.skf | 499 ++++++++++++++++++++++++++ skfiles/O-Ti.skf | 511 ++++++++++++++++++++++++++ skfiles/P-Al.skf | 547 ++++++++++++++++++++++++++++ skfiles/P-C.skf | 567 +++++++++++++++++++++++++++++ skfiles/P-H.skf | 520 +++++++++++++++++++++++++++ skfiles/P-N.skf | 500 ++++++++++++++++++++++++++ skfiles/P-O.skf | 565 +++++++++++++++++++++++++++++ skfiles/P-P.skf | 626 ++++++++++++++++++++++++++++++++ skfiles/P-Si.skf | 512 ++++++++++++++++++++++++++ skfiles/P-Ti.skf | 526 +++++++++++++++++++++++++++ skfiles/Si-Al.skf | 515 +++++++++++++++++++++++++++ skfiles/Si-C.skf | 504 ++++++++++++++++++++++++++ skfiles/Si-Cu.skf | 511 ++++++++++++++++++++++++++ skfiles/Si-H.skf | 498 ++++++++++++++++++++++++++ skfiles/Si-N.skf | 493 ++++++++++++++++++++++++++ skfiles/Si-Na.skf | 531 +++++++++++++++++++++++++++ skfiles/Si-O.skf | 499 ++++++++++++++++++++++++++ skfiles/Si-P.skf | 512 ++++++++++++++++++++++++++ skfiles/Si-Si.skf | 609 +++++++++++++++++++++++++++++++ skfiles/Ti-C.skf | 516 +++++++++++++++++++++++++++ skfiles/Ti-H.skf | 524 +++++++++++++++++++++++++++ skfiles/Ti-N.skf | 508 ++++++++++++++++++++++++++ skfiles/Ti-O.skf | 511 ++++++++++++++++++++++++++ skfiles/Ti-P.skf | 526 +++++++++++++++++++++++++++ skfiles/Ti-Ti.skf | 606 +++++++++++++++++++++++++++++++ 93 files changed, 46943 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/Al-Al.skf create mode 100644 skfiles/Al-C.skf create mode 100644 skfiles/Al-Cu.skf create mode 100644 skfiles/Al-H.skf create mode 100644 skfiles/Al-Na.skf create mode 100644 skfiles/Al-O.skf create mode 100644 skfiles/Al-P.skf create mode 100644 skfiles/Al-Si.skf create mode 100644 skfiles/B-B.skf create mode 100644 skfiles/B-C.skf create mode 100644 skfiles/B-H.skf create mode 100644 skfiles/B-N.skf create mode 100644 skfiles/B-O.skf create mode 100644 skfiles/C-Al.skf create mode 100644 skfiles/C-B.skf create mode 100644 skfiles/C-C.skf create mode 100644 skfiles/C-H.skf create mode 100644 skfiles/C-N.skf create mode 100644 skfiles/C-O.skf create mode 100644 skfiles/C-P.skf create mode 100644 skfiles/C-Si.skf create mode 100644 skfiles/C-Ti.skf create mode 100644 skfiles/Cu-Al.skf create mode 100644 skfiles/Cu-Cu.skf create mode 100644 skfiles/Cu-H.skf create mode 100644 skfiles/Cu-Na.skf create mode 100644 skfiles/Cu-O.skf create mode 100644 skfiles/Cu-Si.skf create mode 100644 skfiles/H-Al.skf create mode 100644 skfiles/H-B.skf create mode 100644 skfiles/H-C.skf create mode 100644 skfiles/H-Cu.skf create mode 100644 skfiles/H-H.skf create mode 100644 skfiles/H-N.skf create mode 100644 skfiles/H-Na.skf create mode 100644 skfiles/H-O.skf create mode 100644 skfiles/H-P.skf create mode 100644 skfiles/H-Si.skf create mode 100644 skfiles/H-Ti.skf create mode 100644 skfiles/N-B.skf create mode 100644 skfiles/N-C.skf create mode 100644 skfiles/N-H.skf create mode 100644 skfiles/N-N.skf create mode 100644 skfiles/N-O.skf create mode 100644 skfiles/N-P.skf create mode 100644 skfiles/N-Si.skf create mode 100644 skfiles/N-Ti.skf create mode 100644 skfiles/Na-Al.skf create mode 100644 skfiles/Na-Cu.skf create mode 100644 skfiles/Na-H.skf create mode 100644 skfiles/Na-Na.skf create mode 100644 skfiles/Na-O.skf create mode 100644 skfiles/Na-Si.skf create mode 100644 skfiles/O-Al.skf create mode 100644 skfiles/O-B.skf create mode 100644 skfiles/O-C.skf create mode 100644 skfiles/O-Cu.skf create mode 100644 skfiles/O-H.skf create mode 100644 skfiles/O-N.skf create mode 100644 skfiles/O-Na.skf create mode 100644 skfiles/O-O.skf create mode 100644 skfiles/O-P.skf create mode 100644 skfiles/O-Si.skf create mode 100644 skfiles/O-Ti.skf create mode 100644 skfiles/P-Al.skf create mode 100644 skfiles/P-C.skf create mode 100644 skfiles/P-H.skf create mode 100644 skfiles/P-N.skf create mode 100644 skfiles/P-O.skf create mode 100644 skfiles/P-P.skf create mode 100644 skfiles/P-Si.skf create mode 100644 skfiles/P-Ti.skf create mode 100644 skfiles/Si-Al.skf create mode 100644 skfiles/Si-C.skf create mode 100644 skfiles/Si-Cu.skf create mode 100644 skfiles/Si-H.skf create mode 100644 skfiles/Si-N.skf create mode 100644 skfiles/Si-Na.skf create mode 100644 skfiles/Si-O.skf create mode 100644 skfiles/Si-P.skf create mode 100644 skfiles/Si-Si.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-P.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..206aed0 --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,5 @@ +# Changelog + +## matsci-0-3 + +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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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..64bb3ae --- /dev/null +++ b/README @@ -0,0 +1,121 @@ +######################################################################## +# # +# Semi-relativistic, self-consistent charge Slater-Koster tables for # +# density-functional based tight-binding (DFTB) for materials science # +# simulations." TU-Dresden (c) 2004-2010 # +# # +# version: 1.00.04 # +# # +# Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) # +# Augusto F. Oliveira (augustof.chem@gmail.com) # +# Nicolas Jardillier (jardillier@gmail.com) # +# Thomas Heine (thomas.heine@chemie.tu-dresden.de) # +# Gotthard Seifert (gotthard.seifert@chemie.tu-dresden.de) # +# # +######################################################################## + +(c) 2016, Gotthard Seifert, Technische Universität Dresden +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. + + +Required references +------------------- + +Complete set: +[1] + J. Frenzel, A. F. Oliveira N. Jardillier, T.Heine & G Seifert + "Semi-relativistic, self-consistent charge Slater-Koster tables for + density-functional based tight-binding (DFTB) for materials + science simulations." TU-Dresden 2004-2009. + +Al-O-H: +[2] + Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. & Seifert, G. + "Structural and electronic properties of bulk gibbsite and gibbsite, + surfaces", Zeitschrift für anorganische und allgemeine Chemie, 631, + 2005, 1267-1271 + http://dx.doi.org/10.1002/zaac.200500051 + +Al-Si-O-H: +[3] + Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., Duarte, H. A. + & Seifert, G., "Imogolite Nanotubes: Stability, electronic and + mechanical properties", Nano, 2007, 1, 362-368 + http://dx.doi.org/10.1021/nn700184k + +Al-O-P-C-H: +[4] + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., Seifert, G. + & Duarte, H. A., "Adsorption of phosphonic and ethylphosphonic acid on + aluminum oxide surfaces", Surface Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + +Al-O-P-C-H: +[5] Luschtinetz, R., Frenzel, J., Milek, T., & Seifert, G., + "Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surface", J. Phys. Chem. C, 2009, 113, 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + +Ti-P-O-N-C-H: +[6] Enyashin, A., Frenzel, J., Gemming, S. and Seifert, G., + "Adsorption of nucleotides on the rutile (110) surfac", Int. J. Mat. Res. + accepted 2009 Dez. + +Cu-Si-Al-Na-O-H: +[2,3,7] + +Cu-Si, Cu-O, Cu-H, Cu-Na, Na-H, Na-Si, Na-O +[7] N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + online:http://nicolas.jardillier.free.fr + + +Authors: +-------- + +JF: All interactions not listed in "contributing authors". + + +contributing authors: + +AFO: (P-Al, P-O, P-C, P-H) + made to work for phosphonic acids + +NJ: (Cu-Si, Cu-O, Cu-H, Cu-Na, Na-H, Na-Si, Na-O) + made to work for Zeolites + + +Details of the atomic calculations: +----------------------------------- + +DFT, semi-relativistic, V_xc=Ceperly-Alder, potential super-position, +STO basis-functions with 5 values for xi and i=0,1,2,3 +(Seifert,Phys.Chem.A,111(26),5609-5613,2007) +additional harmonic potential (r/r0)^n0 with n0=2 and r0(H)=1.3, +r0(C,O,N)=2.7, r0(P)=3.8, r0(Al)=4.8 and r0(Si)=4.2 for s,p functions +and r0(Si)=2.1 for d-functions (r0 in atomic units). + +Repulsive potentials are fitted to work with the following systems: +------------------------------------------------------------------ + +P1) Al-O-H (Ref [2]) alumina (bulk, surface), gibbsite (bulk, + surfaces, clusters) +P2) Al-Si-O-H (Ref. [3]) imogilite nanotubes +P3) Al-P-O-C-H (Ref. [4]) phosphonic and ethylphosphonic acid @ + aluminum oxide surfaces +P4) Cu-Si-Al-Na-O-H (Ref. [2,3,7]) zeolites +P5) Ti-P-O-C-H (Ref. [5]) phosphonic acids @ TiO surfaces +P6) Ti-P-O-N-C-H (Ref.[6]) DNA@TiO2 tubes + +U4) O-N-C-B-H (unpub.) BN, B-O-C-H frameworks +U5) Al-O-C-H (unpubl.) Al-MIL +U7) N-P-Si-O-C-H (unpub.) diff --git a/RELEASE.md b/RELEASE.md new file mode 100644 index 0000000..5222fcf --- /dev/null +++ b/RELEASE.md @@ -0,0 +1,12 @@ +# Parameter set matsci-0-3 + +Density Functional Tight Binding (DFTB) parameter set providing a collection of some sets used for various problems in materials science. + +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..ebeefe6 --- /dev/null +++ b/extras/wfc.hsd @@ -0,0 +1,562 @@ +C = { + AtomicNumber = 6 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.0 + Exponents = { + 6.00000000 3.00000000 1.50000000 + } + Coefficients = { + 8.88439570e+00 + 1.68873640e+01 + 2.13469890e+00 +-5.29071630e+01 +-1.13153240e+01 +-3.29673710e+01 + 3.69269320e+01 +-1.27781290e+01 + 1.12025690e+00 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 2.000000 + Cutoff = 5.0 + Exponents = { + 6.00000000 3.00000000 1.50000000 + } + Coefficients = { +-1.89810030e+01 +-3.49566390e+01 +-3.38020070e+01 + 2.04379200e+01 +-2.71222760e+01 + 8.49032790e+00 + 6.34324680e+00 +-2.20425860e+00 + 1.91079440e-01 + } + } +} + +H = { + AtomicNumber = 1 + Orbital = { + AngularMomentum = 0 + Occupation = 1.000000 + Cutoff = 5.0 + Exponents = { + 2.00000000 1.00000000 + } + Coefficients = { +-1.50471540e+01 +-1.23858090e+01 +-2.61484850e+00 + 1.19407670e+01 +-3.54954100e+00 + 2.66724870e-01 + } + } +} + +B = { + AtomicNumber = 5 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.0 + Exponents = { + 5.00000000 2.50000000 1.25000000 + } + Coefficients = { +-5.20981560e+01 +-6.58219080e+01 +-4.00373990e+01 + 3.59130630e+01 +-5.89156760e+01 + 2.05032340e+01 + 1.04466420e+01 +-3.79346010e+00 + 3.34143620e-01 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 1.000000 + Cutoff = 5.0 + Exponents = { + 5.00000000 2.50000000 1.25000000 + } + Coefficients = { + 1.75140420e+01 + 2.47743040e+01 + 1.30335200e+01 +-2.44203790e+01 + 1.73170850e+01 +-1.16953660e+01 + 1.72242000e+00 +-3.57498930e-01 + 1.68318800e-02 + } + } +} + +N = { + AtomicNumber = 7 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.0 + Exponents = { + 7.00000000 3.24037000 1.50000000 + } + Coefficients = { + 1.35000260e+00 + 1.07970630e+01 +-1.21607430e-01 +-3.03135670e+01 +-7.76553070e-01 +-2.29209950e+01 + 2.02992150e+01 +-7.32510210e+00 + 6.68753830e-01 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 3.000000 + Cutoff = 5.0 + Exponents = { + 7.00000000 3.24037000 1.50000000 + } + Coefficients = { +-8.63385500e+00 +-2.25710790e+01 +-3.48601830e+01 + 1.47222300e+01 +-1.72308840e+01 + 5.49060770e+00 + 5.36368420e+00 +-1.88483960e+00 + 1.65621140e-01 + } + } +} + +O = { + AtomicNumber = 8 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.0 + Exponents = { + 8.00000000 3.46410000 1.50000000 + } + Coefficients = { +-5.56146420e+00 +-4.80073140e-01 +-1.14439060e+01 +-1.76191090e+01 + 3.21660050e+00 +-1.43658890e+01 + 1.27139270e+01 +-4.78406430e+00 + 4.55861220e-01 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 4.000000 + Cutoff = 5.0 + Exponents = { + 8.00000000 3.46410000 1.50000000 + } + Coefficients = { +-3.80930010e+00 +-1.57552870e+01 +-3.61678120e+01 + 1.57616370e+01 + -1.33729380e+01 + 5.66419310e+00 + 4.28223520e+00 + -1.53498880e+00 + 1.37601370e-01 + } + } +} + +Na = { + AtomicNumber = 11 + Orbital = { + AngularMomentum = 0 + Occupation = 1.000000 + Cutoff = 5.0 + Exponents = { + 11.00000000 4.06202000 1.50000000 + } + Coefficients = { +-1.28852770e+01 +-6.21252980e+01 +-1.42839040e+02 + 2.55703610e+01 + -4.44447900e+01 + 6.23585620e+01 + -7.33867700e+00 + 1.62452500e+00 + 2.33417510e+00 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 0.000000 + Cutoff = 5.0 + Exponents = { + 11.00000000 4.06202000 1.50000000 + } + Coefficients = { + 3.21316410e+01 + 9.74688470e+01 + 4.02742710e+02 + -2.59359780e+01 + 4.78312440e+01 + -6.69602670e+01 + 9.05755120e+00 + -5.49709170e+00 + 1.21395090e-01 + } + } +} + +Al = { + AtomicNumber = 13 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.0 + Exponents = { + 13.00000000 4.41588000 1.50000000 + } + Coefficients = { +-4.09243550e+00 +-3.94130950e+01 +-1.30495860e+02 + 2.65911590e+01 + -2.71718630e+01 + 7.45180650e+01 + -1.50484190e+01 + 1.34738100e+01 + -1.25288290e+00 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 1.000000 + Cutoff = 5.0 + Exponents = { + 13.00000000 4.41588000 1.50000000 + } + Coefficients = { + 2.15173290e+00 + 4.99316370e+01 +-2.20069830e+02 + 1.27535120e+01 + -1.35833910e+01 + -9.47289340e+00 + 3.87518380e+00 + -4.72946660e+00 + 5.32588090e-01 + } + } + Orbital = { + AngularMomentum = 2 + Occupation = 0.000000 + Cutoff = 5.0 + Exponents = { + 13.00000000 4.41588000 1.50000000 + } + Coefficients = { + 5.41046190e+01 +-3.72806920e+02 + 1.64438110e+03 + -9.14156610e+00 + 2.45629530e+01 + -3.31428090e+00 + -6.04210090e-01 + 1.39695670e+00 + -1.72048360e-01 + } + } +} + +Si = { + AtomicNumber = 14 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.0 + Exponents = { + 14.00000000 4.58258000 1.50000000 + } + Coefficients = { + 4.79371940e+00 + 9.26838850e-02 +-2.23165830e+01 + 1.41869990e+01 + -1.90748680e+01 + 4.09896140e+01 + -1.01482170e+01 + 1.19816660e+01 + -1.61423310e+00 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 2.000000 + Cutoff = 6.0 + Exponents = { + 14.00000000 4.58258000 1.50000000 + } + Coefficients = { + 4.22276110e+00 +-4.28604260e+01 + 5.13613180e+02 + -2.73369640e+01 + 3.39202420e+01 + -2.21281790e+01 + -3.36493560e-01 + 3.02233660e+00 + -4.54437610e-01 + } + } + Orbital = { + AngularMomentum = 2 + Occupation = 0.000000 + Cutoff = 8.0 + Exponents = { + 14.00000000 4.58258000 1.50000000 + } + Coefficients = { + 8.26067620e+01 +-6.34567620e+02 + 2.94900880e+03 + -2.39762800e+01 + 4.36043540e+01 + -1.69463860e+01 + -4.53027720e+00 + 1.66829360e+00 + -1.50647230e-01 + } + } +} + +P = { + AtomicNumber = 15 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.0 + Exponents = { + 15.00000000 4.74342000 1.50000000 + } + Coefficients = { + 1.18045110e+01 + 3.61000580e+01 + 1.01127410e+02 + 2.62567340e+00 + -1.81747930e+01 + 5.64452770e+00 + -4.16973250e+00 + 8.49336910e+00 + -1.38902170e+00 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 3.000000 + Cutoff = 6.0 + Exponents = { + 15.00000000 4.74342000 1.50000000 + } + Coefficients = { +-1.61639750e+00 + 4.80099180e+01 +-5.38133350e+02 + 3.46718490e+01 + -3.95353810e+01 + 3.81273490e+01 + -2.38038920e+00 + -1.35606430e+00 + 2.95542550e-01 + } + } + Orbital = { + AngularMomentum = 2 + Occupation = 0.000000 + Cutoff = 8.0 + Exponents = { + 15.00000000 4.74342000 1.50000000 + } + Coefficients = { +-6.04533640e+01 + 4.52184480e+02 +-2.46789510e+03 + 1.02450570e+01 + -3.54711890e+01 + 2.04608200e+01 + -1.75192570e+00 + -1.79744160e-01 + 7.16653190e-02 + } + } +} + +Ti = { + AtomicNumber = 22 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 6.0 + Exponents = { + 22.00000000 8.98764000 3.67171000 1.50000000 + } + Coefficients = { +-4.95695800e+01 +-3.63769120e+02 +-1.04289580e+03 + 2.32722030e+02 + 1.72735090e+02 + 1.59204390e+03 +-2.42983620e+02 + 2.37351140e+02 +-2.96594070e+02 + 6.88656640e+01 +-3.74881930e+01 + 3.03163540e+00 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 0.000000 + Cutoff = 8.0 + Exponents = { + 22.00000000 8.98764000 3.67171000 1.50000000 + } + Coefficients = { + 1.04933530e+02 + 5.67994590e+02 + 6.37088210e+03 +-1.33862630e+02 + 4.85914300e+02 +-6.39439360e+02 +-3.35740740e+01 + 2.77975590e+01 +-6.76355270e+01 + 2.13775600e+01 +-1.27820590e+01 + 1.21371850e+00 + } + } + Orbital = { + AngularMomentum = 2 + Occupation = 2.000000 + Cutoff = 10.0 + Exponents = { + 22.00000000 8.98764000 3.67171000 1.50000000 + } + Coefficients = { +-2.73096400e+01 + 3.60644160e+00 +-2.30185870e+03 + 5.97741960e+01 +-7.66971400e+01 + 1.72732000e+02 + 2.33339180e+01 +-7.47941340e+00 + 4.30275740e+00 + 1.49485400e+00 +-2.56568030e-01 + 6.56808370e-03 + } + } +} + +Cu = { + AtomicNumber = 29 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 6.0 + Exponents = { + 29.00000000 10.80511000 4.02587000 1.50000000 + } + Coefficients = { +-6.85608170e+00 +-1.21405420e+02 +-4.10626150e+02 + 6.33134140e+01 +-4.68573660e+01 + 7.34582020e+02 +-6.94754970e+01 + 8.64780620e+01 +-1.29674450e+02 + 2.40709450e+01 +-1.71151440e+01 + 1.32458810e+00 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 0.000000 + Cutoff = 8.0 + Exponents = { + 29.00000000 10.80511000 4.02587000 1.50000000 + } + Coefficients = { + 4.06616610e+01 + 1.03002750e+02 + 8.00288570e+03 +-1.08683880e+02 + 3.15198080e+02 +-3.76810880e+02 +-5.83707780e+00 + 1.51955670e+01 +-4.19205200e+01 + 8.55655670e+00 +-6.73258090e+00 + 6.24752030e-01 + } + } + Orbital = { + AngularMomentum = 2 + Occupation = 2.000000 + Cutoff = 10.0 + Exponents = { + 29.00000000 10.80511000 4.02587000 1.50000000 + } + Coefficients = { +-5.62067510e+01 + 3.90144640e+02 +-1.03968410e+04 + 2.28425680e+02 +-1.31904570e+02 + 1.07009960e+03 + 5.33154550e+01 +-3.61413110e+01 + 1.77138020e+01 + 9.01032600e-01 +-1.87041630e-01 + 8.50098180e-03 + } + } +} + + + + + + + + + + diff --git a/skfiles/Al-Al.skf b/skfiles/Al-Al.skf new file mode 100644 index 0000000..fa91a97 --- /dev/null +++ b/skfiles/Al-Al.skf @@ -0,0 +1,627 @@ +0.05 400 +0.122103 -0.076276 -0.263662 0.0000000 0.274900 0.420200 0.568000 0.0 1.0 2.0 T 2 0.0 0.0 +26.98154 0.178217 -0.480744 0.786334 -0.522344 0.119457 0.0 0.0 0.0 5.33 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 + -0.10950568 -0.11475860 -0.14569368 0.01968317 0.07078630 -0.03043045 -0.61823036 0.05631988 -0.26626876 -0.77572685 0.89189065 0.91003004 0.96956592 0.20698827 0.17917069 0.85585851 0.94458039 -0.01301232 0.17024815 0.93252577 + -0.10174417 -0.10692677 -0.14252634 0.00639506 0.06641329 0.00754122 -0.56292839 0.06969254 -0.29017015 -0.75476493 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-2.29091690e+01 + 1.91139930e+05 -1.01475980e+04 -1.71931950e+03 3.58735550e+00 + 1.57672510e+05 5.12621290e+04 3.54693080e+02 -1.89006580e-01 +Wave function in Slaters #Next line: Z, nExponent, nCoeff, lMax #following lines as bloks of (l=1:lMax+1): with block lines (i=1:nCoeff, l): with line entries of coeff[1:nExponent, iCoeff, l] + 13 3 3 2 + 13.00000000 4.41588000 1.50000000 +-4.09243550e+00 2.65911590e+01 -1.50484190e+01 +-3.94130950e+01 -2.71718630e+01 1.34738100e+01 +-1.30495860e+02 7.45180650e+01 -1.25288290e+00 + 2.15173290e+00 1.27535120e+01 3.87518380e+00 + 4.99316370e+01 -1.35833910e+01 -4.72946660e+00 +-2.20069830e+02 -9.47289340e+00 5.32588090e-01 + 5.41046190e+01 -9.14156610e+00 -6.04210090e-01 +-3.72806920e+02 2.45629530e+01 1.39695670e+00 + 1.64438110e+03 -3.31428090e+00 -1.72048360e-01 + + + Al-Al.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:59:07 CEST 2009 + Al + 99eb51179833eb5c66b3d6bbddf11e39 + $Id: Al-Al.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Al-Al.skf $ + + + Al + Si + ab28f5f4a6088b5b2ff549fa5f7c06d9 + trunk/skful/matsci + + + Si + Al + 27a2b8296d4bb22319d2bda401dfcabf + trunk/skful/matsci + + + Al + P + 69585a655b4b71a15afed6dcd6f6dc7b + trunk/skful/matsci + + + P + Al + 92fb73d99a73570c1b3ac27a7b8dc1a1 + trunk/skful/matsci + + + Al + O + 75bf9bd7dd93724a79d4ba620431f1d9 + trunk/skful/matsci + + + O + Al + f2ea7b5ba313e3761c70e801f24496f2 + trunk/skful/matsci + + + Al + Na + ab0f0493fdf15cb03c199433377c669b + trunk/skful/matsci + + + Na + Al + 55309126c6cc2ca05450706a19681064 + trunk/skful/matsci + + + Al + H + 53e8ec1127622daf5189ace14d96c171 + trunk/skful/matsci + + + H + Al + 1b94cce63ca914995fe3239e947b472d + trunk/skful/matsci + + + Al + Cu + 8c12cd5e567aae734dc6265b2b7cd9e4 + trunk/skful/matsci + + + Cu + Al + b3f311a099a0fd67d13f7c5469d3aa35 + trunk/skful/matsci + + + Al + C + 4ce3535fcf5eb1e7d579c9ede2c95904 + trunk/skful/matsci + + + C + Al + 22896aaad3c1bb73afe1ce325afa6147 + trunk/skful/matsci + + + + + rlcao + semi + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 13.00000 4.41588 1.50000 0.50952 + 2 + 2 + 2 + 4.800 4.800 4.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Al-Al, H2Al-AlH2 + + + Electronic structure and Geometry + + + + Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. and + Seifert, G. andquot;Structural and electronic properties of bulk + gibbsite and gibbsite, surfacesandquot;, Zeitschrift fuer + anorganische und allgemeine Chemie, 631, 2005, 1267-1271; + http://dx.doi.org/10.1002/zaac.200500051 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., + Duarte, H. A. and Seifert, G., andquot;Imogolite Nanotubes: + Stability, electronic and mechanical propertiesandquot;, Nano, + 2007, 1, 362-368; + http://dx.doi.org/10.1021/nn700184k + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Al-C.skf b/skfiles/Al-C.skf new file mode 100644 index 0000000..129015a --- /dev/null +++ b/skfiles/Al-C.skf @@ -0,0 +1,544 @@ +0.05 400 +0.00, 0.017926 -0.017707 0.010589 -0.003260 0.000412 0.0 0.0 0.0, 6.81, 10*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.43039640 0.04916938 0.0 -0.44073480 -0.67367909 5*0.0 -0.59493145 -0.59076823 0.0 0.08697018 0.68911062 +5*0.0 0.47662392 0.08601308 0.0 -0.46584639 -0.63674046 5*0.0 -0.59182111 -0.59101757 0.0 0.08970715 0.68324580 +5*0.0 0.51181246 0.12010486 0.0 -0.48148757 -0.59839816 5*0.0 -0.58703363 -0.59089709 0.0 0.09085443 0.67701855 +5*0.0 0.53662408 0.15125443 0.0 -0.48828270 -0.56121021 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A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Al-Cu.skf b/skfiles/Al-Cu.skf new file mode 100644 index 0000000..88d3964 --- /dev/null +++ b/skfiles/Al-Cu.skf @@ -0,0 +1,512 @@ +0.05 400 +0.0 0.039479 -0.273683 0.289353 -0.059396 0.012331 0.0 0.0 0.0 5.451251 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +3*0.0 0.15657443 1.36921219 -0.21685190 -0.47550528 0.13989090 -0.24553517 0.62401397 3*0.0 0.00474988 -0.05930864 0.86502604 0.93517159 -0.06579293 0.20215760 -0.92656879 +3*0.0 -0.03341436 1.25409199 -0.13481687 -0.44815157 0.30781271 -0.26647027 0.61390695 3*0.0 0.02455244 -0.05162486 0.84521776 0.92789906 -0.08052824 0.21852690 -0.91739242 +3*0.0 -0.19567861 1.13270343 -0.06826736 -0.41915600 0.45159755 -0.28517788 0.60458615 3*0.0 0.04512898 -0.04229911 0.82491984 0.92016575 -0.09501630 0.23410402 -0.90777798 +3*0.0 -0.32887636 1.01030653 -0.01769369 -0.39011866 0.56834429 -0.29869980 0.59337348 3*0.0 0.06582633 -0.03165188 0.80435760 0.91204938 -0.10879536 0.24881452 -0.89770969 +3*0.0 -0.43388136 0.89067734 0.01781288 -0.36216361 0.65787873 -0.30574702 0.57899912 3*0.0 0.08609929 -0.01998624 0.78369506 0.90361938 -0.12149411 0.26261500 -0.88719178 +3*0.0 -0.51292467 0.77639855 0.03997747 -0.33602455 0.72179628 -0.30619890 0.56119753 3*0.0 0.10551006 -0.00758116 0.76304079 0.89493569 -0.13283312 0.27549356 -0.87624953 +3*0.0 -0.56895895 0.66912180 0.05091304 -0.31212997 0.76271843 -0.30067069 0.54033951 3*0.0 0.12372157 0.00531226 0.74245575 0.88604853 -0.14261953 0.28746687 -0.86492696 +3*0.0 -0.60521117 0.56979218 0.05282441 -0.29067936 0.78375159 -0.29017784 0.51714040 3*0.0 0.14048726 0.01847238 0.72196198 0.87699869 -0.15073754 0.29857528 -0.85328277 +3*0.0 -0.62488620 0.47883347 0.04781815 -0.27170745 0.78811661 -0.27589524 0.49244967 3*0.0 0.15563892 0.03170695 0.70155128 0.86781824 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-0.17699719 0.36630732 -0.10054426 0.27303605 3*0.0 0.20982763 0.15821411 0.44710956 0.75149955 -0.12596588 0.39597636 -0.70224181 +3*0.0 -0.32094775 -0.09244990 -0.11020210 -0.17476523 0.32903779 -0.09534532 0.26564212 3*0.0 0.20577466 0.16472523 0.42406417 0.74130969 -0.11774360 0.40188841 -0.69214382 +3*0.0 -0.29207061 -0.10614537 -0.11368066 -0.17280599 0.29377399 -0.09162263 0.25955498 3*0.0 0.20081981 0.17058522 0.40070271 0.73103154 -0.10915354 0.40772736 -0.68233004 +3*0.0 -0.26452677 -0.11752970 -0.11567648 -0.17104815 0.26059906 -0.08924471 0.25462035 3*0.0 0.19504918 0.17580822 0.37704663 0.72066386 -0.10028023 0.41349656 -0.67279040 +3*0.0 -0.23839556 -0.12687693 -0.11630402 -0.16943201 0.22954511 -0.08807432 0.25068774 3*0.0 0.18854586 0.18041101 0.35312295 0.71020628 -0.09120153 0.41919466 -0.66351161 +3*0.0 -0.21371822 -0.13443275 -0.11568520 -0.16790805 0.20060437 -0.08797304 0.24761334 3*0.0 0.18138984 0.18441248 0.32896345 0.69965928 -0.08198885 0.42481624 -0.65447783 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-0.07253557 -0.17220766 0.18942628 3*0.0 -0.08507377 0.11761300 -0.35331294 0.31917058 0.09247584 0.46974532 -0.37451925 +3*0.0 0.07075816 -0.07062226 0.07457986 -0.09120225 -0.07178153 -0.17162950 0.18589259 3*0.0 -0.08777837 0.11384747 -0.36162504 0.30963957 0.09228667 0.46508399 -0.36614065 +3*0.0 0.07086489 -0.06793762 0.07737159 -0.08888011 -0.07091412 -0.17088531 0.18230811 3*0.0 -0.09017299 0.11012522 -0.36918803 0.30026306 0.09191809 0.46013282 -0.35776977 +3*0.0 0.07082078 -0.06532582 0.07997123 -0.08658467 -0.06994581 -0.16998263 0.17868047 3*0.0 -0.09226772 0.10645172 -0.37601145 0.29104493 0.09138244 0.45490437 -0.34941401 +3*0.0 0.07063708 -0.06278729 0.08238312 -0.08431741 -0.06888824 -0.16892904 0.17501706 3*0.0 -0.09407315 0.10283187 -0.38210644 0.28198866 0.09069176 0.44941176 -0.34108081 +3*0.0 0.07032463 -0.06032220 0.08461171 -0.08207967 -0.06775222 -0.16773211 0.17132503 3*0.0 -0.09560030 0.09927009 -0.38748572 0.27309740 0.08985784 0.44366853 -0.33277766 +3*0.0 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0.06202520 -0.02865309 +3*0.0 0.01036519 -0.00257400 0.04177104 -0.00760572 -0.00600024 -0.03134209 0.01730770 3*0.0 -0.01739245 0.00377542 -0.10675272 0.01591184 0.00823630 0.05925456 -0.02723904 +3*0.0 0.00992087 -0.00243015 0.04049280 -0.00725761 -0.00570431 -0.03010666 0.01651330 3*0.0 -0.01655878 0.00353846 -0.10250480 0.01505091 0.00779445 0.05658727 -0.02588720 +3*0.0 0.00949243 -0.00229369 0.03923657 -0.00692342 -0.00542129 -0.02891000 0.01575104 3*0.0 -0.01575733 0.00331492 -0.09838224 0.01423187 0.00737311 0.05402069 -0.02459534 +3*0.0 0.00907945 -0.00216429 0.03800288 -0.00660271 -0.00515070 -0.02775146 0.01501988 3*0.0 -0.01498734 0.00310410 -0.09438392 0.01345297 0.00697154 0.05155220 -0.02336124 +3*0.0 0.00868154 -0.00204161 0.03679219 -0.00629503 -0.00489208 -0.02663034 0.01431879 3*0.0 -0.01424803 0.00290537 -0.09050856 0.01271248 0.00658899 0.04917914 -0.02218274 +3*0.0 0.00829830 -0.00192532 0.03560492 -0.00599995 -0.00464501 -0.02554593 0.01364678 3*0.0 -0.01353858 0.00271811 -0.08675473 0.01200878 0.00622475 0.04689888 -0.02105775 +3*0.0 0.00792931 -0.00181514 0.03444142 -0.00571704 -0.00440903 -0.02449750 0.01300285 3*0.0 -0.01285821 0.00254174 -0.08312081 0.01134025 0.00587810 0.04470877 -0.01998422 +3*0.0 0.00757420 -0.00171076 0.03330198 -0.00544590 -0.00418373 -0.02348433 0.01238605 3*0.0 -0.01220609 0.00237568 -0.07960511 0.01070536 0.00554835 0.04260620 -0.01896016 +3*0.0 0.00723255 -0.00161190 0.03218685 -0.00518612 -0.00396870 -0.02250565 0.01179541 3*0.0 -0.01158142 0.00221941 -0.07620576 0.01010263 0.00523484 0.04058855 -0.01798361 +3*0.0 0.00690399 -0.00151830 0.03109621 -0.00493730 -0.00376354 -0.02156071 0.01123002 3*0.0 -0.01098338 0.00207240 -0.07292083 0.00953063 0.00493689 0.03865324 -0.01705269 +3*0.0 0.00658813 -0.00142971 0.03003022 -0.00469905 -0.00356787 -0.02064874 0.01068898 3*0.0 -0.01041115 0.00193416 -0.06974827 0.00898797 0.00465387 0.03679771 -0.01616558 +3*0.0 0.00628460 -0.00134587 0.02898897 -0.00447101 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-0.04085278135988299 0.03810682762220756 0.03852070784304103 +3.7 3.8 0.003907654012246975 -0.03207579460015024 0.04966303997511988 0.07728585522064096 +3.8 3.9 0.001273990807203798 -0.01982461094850708 0.07284879654131209 0.01886450967442164 +3.9 4 3.888218744063152e-05 -0.004688916350012005 0.07850814944363858 -0.3550720468758168 +4 4.02 0 0.0003605521324412024 -0.02801346461910655 -1.206262293752198 150.4511477979175 -3258.669405884579 + + + Al-H.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:01 CEST 2009 + Al + H + 53e8ec1127622daf5189ace14d96c171 + $Id: Al-H.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Al-H.skf $ + + + Al + 99eb51179833eb5c66b3d6bbddf11e39 + trunk/skful/matsci + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 13.00000 4.41588 1.50000 0.50952 + 2 + 2 + 2 + 4.800 4.800 4.800 + + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + AlH_3 + + + Electronic structure and Geometry + + + + Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. and + Seifert, G. andquot;Structural and electronic properties of bulk + gibbsite and gibbsite, surfacesandquot;, Zeitschrift fuer + anorganische und allgemeine Chemie, 631, 2005, 1267-1271; + http://dx.doi.org/10.1002/zaac.200500051 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., + Duarte, H. A. and Seifert, G., andquot;Imogolite Nanotubes: + Stability, electronic and mechanical propertiesandquot;, Nano, + 2007, 1, 362-368; + http://dx.doi.org/10.1021/nn700184k + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Al-Na.skf b/skfiles/Al-Na.skf new file mode 100644 index 0000000..38c1566 --- /dev/null +++ b/skfiles/Al-Na.skf @@ -0,0 +1,525 @@ +0.05 400 +0.0 0.053928 -0.049495 0.022280 -0.004452 0.000365 0.0 0.0 0.0 6.77 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.13103238 -0.51822191 0.0 -0.37333443 -0.49779603 5*0.0 0.81197899 0.91534797 0.0 0.20418801 0.86875944 +5*0.0 0.18191532 -0.45672885 0.0 -0.40233193 -0.48960087 5*0.0 0.78801160 0.90486051 0.0 0.21994087 0.86129266 +5*0.0 0.21363779 -0.40206475 0.0 -0.41701341 -0.47972570 5*0.0 0.76423940 0.89413073 0.0 0.23420279 0.85339559 +5*0.0 0.22939738 -0.35400475 0.0 -0.41946906 -0.46756547 5*0.0 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+ + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 13.00000 4.41588 1.50000 0.50952 + 2 + 2 + 2 + 4.800 4.800 4.800 + + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Al-O + + + Electronic structure and Geometry + + + + Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. and + Seifert, G. andquot;Structural and electronic properties of bulk + gibbsite and gibbsite, surfacesandquot;, Zeitschrift fuer + anorganische und allgemeine Chemie, 631, 2005, 1267-1271; + http://dx.doi.org/10.1002/zaac.200500051 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., + Duarte, H. A. and Seifert, G., andquot;Imogolite Nanotubes: + Stability, electronic and mechanical propertiesandquot;, Nano, + 2007, 1, 362-368; + http://dx.doi.org/10.1021/nn700184k + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Al-P.skf b/skfiles/Al-P.skf new file mode 100644 index 0000000..1bfb529 --- /dev/null +++ b/skfiles/Al-P.skf @@ -0,0 +1,547 @@ +0.05 400 +0.00, 0.02836 -0.03580 0.022048 -0.006341 0.000724 0.0 0.0 0.0, 7.18, 10*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 + 0.18131087 0.19066352 0.25198990 -0.07281204 -0.18249622 -0.01425513 -0.72101258 -0.10219686 -0.14606512 -0.95450861 -0.83488941 -0.85545331 -0.92498618 -0.16679387 -0.13860461 0.78420441 0.87745857 0.03373387 0.08702486 0.86670677 + 0.16657385 0.17551109 0.24572704 -0.04711621 -0.17536450 0.01122833 -0.65543076 -0.12799838 -0.16709241 -0.92306583 -0.81057654 -0.83457524 -0.91772804 -0.18520726 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+7.19999999999999 7.28 0 -0.0004600347585785541 0.004524229281259599 0.2616239881200744 -5.067310627197339 24.85756672935423 + + + Al-P.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:59:22 CEST 2009 + Al + P + 69585a655b4b71a15afed6dcd6f6dc7b + $Id: Al-P.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Al-P.skf $ + + + Al + 99eb51179833eb5c66b3d6bbddf11e39 + trunk/skful/matsci + + + P + 9d153f51b671a3272d720d9c04498978 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 13.00000 4.41588 1.50000 0.50952 + 2 + 2 + 2 + 4.800 4.800 4.800 + + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + P-Al + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Al-Si.skf b/skfiles/Al-Si.skf new file mode 100644 index 0000000..1b5b2ec --- /dev/null +++ b/skfiles/Al-Si.skf @@ -0,0 +1,515 @@ +0.05 400 +0.0 0.093914 -0.124442 0.097621 -0.034945 0.005877 0.0 0.0 0.0 5.38 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 + 0.23309423 0.24467718 0.32395637 -0.10945830 -0.25651673 0.02691328 0.68425893 -0.13272741 0.21632022 -0.88042350 -0.67748828 -0.69876119 -0.77297183 -0.09601523 -0.07093409 -0.82873591 -0.92220050 0.05812932 -0.12950614 0.91015711 + 0.21439311 0.22527180 0.31586792 -0.07536600 -0.24777159 -0.00708179 0.62279670 -0.16643854 0.23923361 -0.85359027 -0.65216196 -0.67674164 -0.76523641 -0.11012037 -0.08070767 -0.80757688 -0.91274126 0.06852170 -0.14088966 0.89890107 + 0.19635176 0.20587509 0.30750922 -0.04022808 -0.23547043 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Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/B-B.skf b/skfiles/B-B.skf new file mode 100644 index 0000000..ea6f918 --- /dev/null +++ b/skfiles/B-B.skf @@ -0,0 +1,590 @@ +0.05 400 +0.0 -0.131903 -0.339811 0. 0. 0.380450 0.447900 0. 1. 2. 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3 3 + 5.00000000 2.50000000 1.25000000 + 1.12092810e+02 -9.73284820e+00 -9.73599630e+01 + 1.56476900e+02 1.97176350e+02 5.16768270e+01 + 8.43482790e+01 -1.96324850e+01 -5.56817660e+00 +Density in Slaters #Next line: Z, nExponent, nCoeff #following lines as i=(1:nCoeff): coeff[1:nExponent,iCoeff] + 5 4 4 + 10.00000000 5.00000000 2.50000000 1.25000000 +-1.46954200e+03 1.17247610e+03 1.20255810e+03 3.02681250e+00 +-6.26339760e+03 -7.86773860e+03 -7.85904900e+02 -8.28685780e-01 +-5.71583160e+03 3.43812240e+03 1.80317920e+02 7.69354060e-02 +-4.84762730e+03 -3.52572610e+03 -1.63275630e+01 -2.41183780e-03 +Wave function in Slaters #Next line: Z, nExponent, nCoeff, lMax #following lines as bloks of (l=1:lMax+1): with block lines (i=1:nCoeff, l): with line entries of coeff[1:nExponent, iCoeff, l] + 5 3 3 1 + 5.00000000 2.50000000 1.25000000 +-5.20981560e+01 3.59130630e+01 1.04466420e+01 +-6.58219080e+01 -5.89156760e+01 -3.79346010e+00 +-4.00373990e+01 2.05032340e+01 3.34143620e-01 + 1.75140420e+01 -2.44203790e+01 1.72242000e+00 + 2.47743040e+01 1.73170850e+01 -3.57498930e-01 + 1.30335200e+01 -1.16953660e+01 1.68318800e-02 + + + B-B.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:16 CEST 2009 + B + 6417a440da86eae39a05670667148eca + $Id: B-B.skf 3453 2010-04-07 14:51:33Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/B-B.skf $ + + + B + O + 05003cda45edef234d976e110bade44d + trunk/skful/matsci + + + O + B + 67a11d3e5faf84ae55bbb46ca1cd0a2b + trunk/skful/matsci + + + B + N + 0d4d166b6721081e7ddf3e11f353bf10 + trunk/skful/matsci + + + N + B + 2fcb3913f63f8af2a52630f21575b354 + trunk/skful/matsci + + + B + H + 82dda23aa7b9e26318d75c4c234c285b + trunk/skful/matsci + + + H + B + 17241e330d90e22b2906ebfc240eea64 + trunk/skful/matsci + + + B + C + 5330145062b88148b4994ad90a2aa736 + trunk/skful/matsci + + + C + B + c60523916defb4ca9205433c1b11d2fb + trunk/skful/matsci + + + + + rlcao + semi + LDA (Ceperly-Alder) + pot + + 2s 2p + 5.00000 2.50000 1.25000 0.62500 + 2 + 2 + 2 + 2.800 2.800 2.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H2B-BH2 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/B-C.skf b/skfiles/B-C.skf new file mode 100644 index 0000000..be5438f --- /dev/null +++ b/skfiles/B-C.skf @@ -0,0 +1,510 @@ +0.05 400 +0.0 1.229186 -3.249022 5.416540 -4.028495 1.183240 0.0 0.0 0.0 2.89 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.73216623 1.07685856 0.0 -0.41068872 -0.83666175 5*0.0 -0.77787773 -0.91714530 0.0 -0.08226244 0.88103345 +5*0.0 0.65365676 1.04194553 0.0 -0.37972820 -0.76623288 5*0.0 -0.73836287 -0.90270482 0.0 -0.09670178 0.86748579 +5*0.0 0.57672265 1.00636886 0.0 -0.34344464 -0.70920326 5*0.0 -0.69686518 -0.88729315 0.0 -0.11204215 0.85409038 +5*0.0 0.50208920 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-0.01400321569469918 0.0561650419386613 8.500584301821727 -132.8685380441068 563.2494026766879 + + + B-C.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:18 CEST 2009 + B + C + 5330145062b88148b4994ad90a2aa736 + $Id: B-C.skf 3453 2010-04-07 14:51:33Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/B-C.skf $ + + + B + 6417a440da86eae39a05670667148eca + trunk/skful/matsci + + + C + 02cd457f9f5ad6319330db4be95b966b + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 5.00000 2.50000 1.25000 0.62500 + 2 + 2 + 2 + 2.800 2.800 2.800 + + + 2s 2p + 6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + B-C + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/B-H.skf b/skfiles/B-H.skf new file mode 100644 index 0000000..67e97b0 --- /dev/null +++ b/skfiles/B-H.skf @@ -0,0 +1,507 @@ +0.05 400 +0.0 0.13179851 -0.04282246 0.06323462 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.73942744 4.0 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +9*0.0 0.28573267 9*0.0 -0.65034752 +9*0.0 0.31034302 9*0.0 -0.64988345 +9*0.0 0.33235412 9*0.0 -0.64887803 +9*0.0 0.35173339 9*0.0 -0.64726841 +9*0.0 0.36851170 9*0.0 -0.64500190 +9*0.0 0.38276576 9*0.0 -0.64203618 +9*0.0 0.39460436 9*0.0 -0.63833917 +9*0.0 0.40415781 9*0.0 -0.63388875 +9*0.0 0.41156978 9*0.0 -0.62867230 +9*0.0 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82dda23aa7b9e26318d75c4c234c285b + $Id: B-H.skf 3453 2010-04-07 14:51:33Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/B-H.skf $ + + + B + 6417a440da86eae39a05670667148eca + trunk/skful/matsci + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 5.00000 2.50000 1.25000 0.62500 + 2 + 2 + 2 + 2.800 2.800 2.800 + + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H2B-BH2 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/B-N.skf b/skfiles/B-N.skf new file mode 100644 index 0000000..faf89a9 --- /dev/null +++ b/skfiles/B-N.skf @@ -0,0 +1,523 @@ +0.05 400 +0.0 0.32986858 -0.66101729 0.71020110 -0.31052628 0.06320341 0.00000000 0.00000000 0.00000000 3.54738519 3.6, 9*0.0, +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.79726833 1.24185726 0.0 -0.57056668 -0.89213163 5*0.0 -0.74185104 -0.89054509 0.0 -0.04662674 0.83435051 +5*0.0 0.69972957 1.19698713 0.0 -0.52585307 -0.82663187 5*0.0 -0.70031015 -0.87515466 0.0 -0.05997881 0.82218611 +5*0.0 0.60524669 1.15158778 0.0 -0.47465589 -0.77633952 5*0.0 -0.65692995 -0.85878818 0.0 -0.07457797 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Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/B-O.skf b/skfiles/B-O.skf new file mode 100644 index 0000000..53aa8fe --- /dev/null +++ b/skfiles/B-O.skf @@ -0,0 +1,514 @@ +0.05 400 +0.0 0.17412706 0.02289275 0.30728683 -0.07907236 0.02286041 0.00000000 0.00000000 0.00000000 3.01429904 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.83580103 1.38018664 0.0 -0.73475344 -0.91121195 5*0.0 -0.70038012 -0.85603862 0.0 -0.01350228 0.77451027 +5*0.0 0.72094454 1.32544336 0.0 -0.67324438 -0.85701771 5*0.0 -0.65757104 -0.83995609 0.0 -0.02605730 0.76438298 +5*0.0 0.61097208 1.27044895 0.0 -0.60460078 -0.81903949 5*0.0 -0.61311491 -0.82291496 0.0 -0.04017010 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Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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2 + 4.800 4.800 4.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3C-AlH2 + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/C-B.skf b/skfiles/C-B.skf new file mode 100644 index 0000000..05779fe --- /dev/null +++ b/skfiles/C-B.skf @@ -0,0 +1,510 @@ +0.05 400 +0.0 1.229186 -3.249022 5.416540 -4.028495 1.183240 0.0 0.0 0.0 2.89 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.73216623 1.07685856 0.0 0.11598917 -0.83666175 5*0.0 -0.77787773 -0.91714530 0.0 0.19262219 0.88103345 +5*0.0 0.65365676 1.04194553 0.0 0.07904755 -0.76623288 5*0.0 -0.73836287 -0.90270482 0.0 0.21410816 0.86748579 +5*0.0 0.57672265 1.00636886 0.0 0.03962244 -0.70920326 5*0.0 -0.69686518 -0.88729315 0.0 0.23563958 0.85409038 +5*0.0 0.50208920 0.97043191 0.0 -0.00109679 -0.66369311 5*0.0 -0.65372829 -0.87099516 0.0 0.25707819 0.84090541 +5*0.0 0.43031778 0.93439717 0.0 -0.04212335 -0.62790493 5*0.0 -0.60928683 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+ 2s 2p + 6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 2s 2p + 5.00000 2.50000 1.25000 0.62500 + 2 + 2 + 2 + 2.800 2.800 2.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + B-C + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/C-C.skf b/skfiles/C-C.skf new file mode 100644 index 0000000..b02a96f --- /dev/null +++ b/skfiles/C-C.skf @@ -0,0 +1,618 @@ +0.05 400 +0.0000 -0.1939 -0.4955 -0.0439 0.3647 0.3647 0.3647 0.00 2.00 2.00 T 1 0.341975 0.387425 +12.0111 0.000255 0.091401 -0.094166 0.031364 0.000834 0.0 0.0 0.0 4.24 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.82207869 -1.30190687 0.0 -0.24771507 -0.99478058 5*0.0 0.75768690 0.91504485 0.0 -0.15984939 0.89218155 +5*0.0 -0.71714285 -1.25349430 0.0 -0.19645122 -0.91959928 5*0.0 0.71385580 0.89876315 0.0 -0.18028371 0.87777926 +5*0.0 -0.61565878 -1.20454235 0.0 -0.14182269 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12.00000000 6.00000000 3.00000000 1.50000000 + 1.59823070e+03 1.88015110e+03 -1.85962620e+03 -1.57991220e+01 +-5.04092550e+02 3.99692480e+03 2.04191460e+03 5.28198730e+00 + 1.55375210e+03 1.91344500e+03 -7.06812390e+02 -5.97730740e-01 +-3.77811200e+03 3.00641870e+03 9.60074820e+01 2.28013400e-02 +Wave function in Slaters #Next line: Z, nExponent, nCoeff, lMax #following lines as bloks of (l=1:lMax+1): with block lines (i=1:nCoeff, l): with line entries of coeff[1:nExponent, iCoeff, l] + 6 3 3 1 + 6.00000000 3.00000000 1.50000000 + 8.88439570e+00 -5.29071630e+01 3.69269320e+01 + 1.68873640e+01 -1.13153240e+01 -1.27781290e+01 + 2.13469890e+00 -3.29673710e+01 1.12025690e+00 +-1.89810030e+01 2.04379200e+01 6.34324680e+00 +-3.49566390e+01 -2.71222760e+01 -2.20425860e+00 +-3.38020070e+01 8.49032790e+00 1.91079440e-01 + + + C-C.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:27 CEST 2009 + C + 02cd457f9f5ad6319330db4be95b966b + $Id: C-C.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/C-C.skf $ + + + C + Ti + 8899008980bff128255df3f3aa3e12cc + trunk/skful/matsci + + + Ti + C + 46c6275ebf9ddb6db5b6712cce58a958 + trunk/skful/matsci + + + C + Si + b7f378534bbcf2b94f914e55b530615b + trunk/skful/matsci + + + Si + C + f868c2f07d3719e723f97f945bd6ea2c + trunk/skful/matsci + + + C + P + 35905f095aa9c166eac2e5793b48c11f + trunk/skful/matsci + + + P + C + 6e5efbfd515ce069f14a282ac57d3908 + trunk/skful/matsci + + + C + O + 2c3df92ce5443525a2d26553e76cffda + trunk/skful/matsci + + + O + C + 3395d911db914b9446853064c8ec9ad5 + trunk/skful/matsci + + + C + N + 057e84b37e3aefa7f89f75beb9b318d2 + trunk/skful/matsci + + + N + C + 8b646a7aae1255fbb7e387216307975c + trunk/skful/matsci + + + C + H + c437dcfba7fb55d1081936985138480d + trunk/skful/matsci + + + H + C + c437dcfba7fb55d1081936985138480d + trunk/skful/matsci + + + C + B + c60523916defb4ca9205433c1b11d2fb + trunk/skful/matsci + + + B + C + 5330145062b88148b4994ad90a2aa736 + trunk/skful/matsci + + + C + Al + 22896aaad3c1bb73afe1ce325afa6147 + trunk/skful/matsci + + + Al + C + 4ce3535fcf5eb1e7d579c9ede2c95904 + trunk/skful/matsci + + + + + rlcao + semi + LDA (Ceperly-Alder) + pot + + 2s 2p + 6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3C-CH3, H2C-CH2, HC-CH, + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/C-H.skf b/skfiles/C-H.skf new file mode 100644 index 0000000..ddf2b37 --- /dev/null +++ b/skfiles/C-H.skf @@ -0,0 +1,510 @@ +0.05 400 +0.0 0.164546 -0.281664 0.253487 -0.110589 0.020940 0.0 0.0 0.0 3.58 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +8*0.0 -0.51123216 0.56401302 8*0.0 0.39708935 -0.74830941 +8*0.0 -0.53391703 0.58258570 8*0.0 0.42722693 -0.74375930 +8*0.0 -0.55219483 0.59753399 8*0.0 0.45504761 -0.73837586 +8*0.0 -0.56642862 0.60898115 8*0.0 0.48049063 -0.73212894 +8*0.0 -0.57697997 0.61711001 8*0.0 0.50351822 -0.72500064 +8*0.0 -0.58420156 0.62214128 8*0.0 0.52411400 -0.71698472 +8*0.0 -0.58843191 0.62431732 8*0.0 0.54228131 -0.70808597 +8*0.0 -0.58999198 0.62389016 8*0.0 0.55804146 -0.69831925 +8*0.0 -0.58918298 0.62111288 8*0.0 0.57143194 -0.68770862 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-0.534838592704159 0.6996779701626796 -0.5921139597249514 +1.7 1.8 0.203922978086134 -0.4126664174633717 0.5220437822451944 -0.4288583947107257 +1.8 1.9 0.167447915767538 -0.3211234128556545 0.3933862638319766 -0.3320893390293651 +1.9 2 0.138937347781263 -0.2524088402601403 0.2937594621231672 -0.2452539107726174 +2 2.1 0.116388804465708 -0.2010145651586853 0.2201832888913819 -0.1803193034805881 +2.1 2.2 0.09830886153527268 -0.1623874864848265 0.1660874978472055 -0.1308928249042327 +2.2 2.3 0.08360009504035784 -0.1330967716625124 0.1268196503759356 -0.09550125050359054 +2.3 2.4 0.07146311312736241 -0.1105978791024331 0.09816927522485856 -0.07135337068033319 +2.4 2.5 0.06131366459868735 -0.09310462517787133 0.07676326402075859 -0.05601044837571195 +2.5 2.6 0.05271482427273208 -0.07943228582499096 0.05996012950804499 -0.04694184141656089 +2.6 2.7 0.04532425514389687 -0.06884851516587877 0.04587757708307671 -0.04163205555806835 +2.7 2.8 0.03885654734258168 -0.06092196141600548 0.03338796041565619 -0.03759690995122406 +2.8 2.9 0.03306063389518649 -0.05537227663141098 0.02210888743028901 -0.03221182223699023 +2.9 3 0.02771228328411129 -0.05191685381246288 0.01244534075919194 -0.02338250270082869 +3 3.1 0.02262166880775609 -0.05012926074164935 0.005430589948943326 -0.007033892559693921 +3.1 3.2 0.01765601474052089 -0.0492541595286515 0.003320422181035148 0.01351628333960446 +3.2 3.3 0.01277731929280569 -0.04818458659225634 0.007375307182916491 0.06254066560125333 +3.3 3.4 0.00809515437101049 -0.04483330518763546 0.02613750686329242 0.06134321665543318 +3.4 3.5 0.003934542137535298 -0.03776550731531397 0.0445404718599224 0.3155122461769996 +3.5 3.6 0.0009189083707801234 -0.01939204555801948 0.1391941457130224 -0.3716452721083989 +3.6 3.68 0 -0.002702574578666969 0.02770056408050258 1.494892514481433 -29.24308837893571 143.8398098037275 + + + C-H.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:54:58 CEST 2009 + C + H + c437dcfba7fb55d1081936985138480d + $Id: C-H.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/C-H.skf $ + + + C + 02cd457f9f5ad6319330db4be95b966b + trunk/skful/matsci + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + CH4 + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/C-N.skf b/skfiles/C-N.skf new file mode 100644 index 0000000..9aae9bb --- /dev/null +++ b/skfiles/C-N.skf @@ -0,0 +1,488 @@ +0.05 400 +0.0 1.098016 -1.554937 2.622868 -1.910739 0.659637 0.0 0.0 0.0 2.69 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.88277792 -1.50636917 0.0 -0.39772506 -1.11612381 5*0.0 0.72816334 0.89979490 0.0 -0.12724641 0.87340944 +5*0.0 -0.75202845 -1.44369554 0.0 -0.32830902 -1.04292732 5*0.0 0.68123571 0.88207362 0.0 -0.14689158 0.85929743 +5*0.0 -0.62723926 -1.38081167 0.0 -0.25501796 -0.98770099 5*0.0 0.63261724 0.86332142 0.0 -0.16717204 0.84548039 +5*0.0 -0.50942310 -1.31826597 0.0 -0.18040544 -0.94677903 5*0.0 0.58278182 0.84366454 0.0 -0.18784107 0.83195312 +5*0.0 -0.39924602 -1.25650970 0.0 -0.10648953 -0.91694273 5*0.0 0.53217437 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6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-C + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + C-O, C=O + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/C-P.skf b/skfiles/C-P.skf new file mode 100644 index 0000000..539eb0a --- /dev/null +++ b/skfiles/C-P.skf @@ -0,0 +1,567 @@ +0.05 400 +0.00, 0.102770 -0.157869 0.120159 -0.042420 0.006671 0.0 0.0 0.0, 5.00, 10*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +3*0.0 -0.39108653 -0.43483855 0.77888618 0.42135800 -0.18637069 -0.70771154 -1.06336777 3*0.0 0.35036573 0.32845153 -0.72031771 -0.75635091 -0.01683908 0.29502900 0.81957764 +3*0.0 -0.39386278 -0.45717654 0.79847614 0.45486847 -0.18914390 -0.62672976 -0.98773558 3*0.0 0.37330360 0.35560327 -0.70478447 -0.75238840 -0.02233109 0.31314477 0.80790746 +3*0.0 -0.39162944 -0.47582283 0.80332643 0.48380132 -0.18756136 -0.55421298 -0.91649566 3*0.0 0.39340646 0.38133662 -0.68670785 -0.74768580 -0.02876357 0.33016449 0.79592165 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P + 35905f095aa9c166eac2e5793b48c11f + $Id: C-P.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/C-P.skf $ + + + C + 02cd457f9f5ad6319330db4be95b966b + trunk/skful/matsci + + + P + 9d153f51b671a3272d720d9c04498978 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3C-PH2 + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/C-Si.skf b/skfiles/C-Si.skf new file mode 100644 index 0000000..3687b4a --- /dev/null +++ b/skfiles/C-Si.skf @@ -0,0 +1,504 @@ +0.05 400 +0.0 0.201571 -0.466692 0.631506 -0.397961 0.104199 0.0 0.0 0.0 4.220000 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +3*0.0 -0.32544180 -0.35169829 -0.60626965 -0.22670828 -0.12567811 0.68726380 -0.87333669 3*0.0 0.32914624 0.30564162 0.67062024 0.68656550 -0.02393808 -0.29586680 0.76746449 +3*0.0 -0.33106039 -0.37146623 -0.64155646 -0.26292021 -0.12701554 0.61664102 -0.81741773 3*0.0 0.35199633 0.33151327 0.66119706 0.68470372 -0.03023523 -0.31457021 0.75853454 +3*0.0 -0.33275407 -0.38846197 -0.66379977 -0.29548702 -0.12523007 0.55150952 -0.76265024 3*0.0 0.37243311 0.35619778 0.64961423 0.68227739 -0.03738693 -0.33210045 0.74923713 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Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/C-Ti.skf b/skfiles/C-Ti.skf new file mode 100644 index 0000000..e7feaa9 --- /dev/null +++ b/skfiles/C-Ti.skf @@ -0,0 +1,516 @@ +0.05 400 +0.0 0.127024 -0.167481 0.165072 -0.063186 0.010996 0.0 0.0 0.0 4.82 5.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +3*0.0 0.86014484 1.14384034 -0.19259575 -0.29373790 0.90741780 -0.21759900 0.10010378 3*0.0 -0.36897096 -0.36879191 -0.27985532 -0.23410555 -0.04861635 0.18616944 -0.36505392 +3*0.0 0.81704612 1.17206035 -0.12671686 -0.28158313 0.89624548 -0.26996160 0.15481561 3*0.0 -0.38408331 -0.39460947 -0.29326667 -0.23887015 -0.04882300 0.20406759 -0.37097523 +3*0.0 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-0.27242958 -0.01116757 0.29021910 -0.39492547 +3*0.0 0.36178515 1.11909726 0.29851260 -0.13240285 0.48576526 -0.27751770 0.23339867 3*0.0 -0.38473436 -0.50936437 -0.38221862 -0.27824759 0.00045974 0.30161764 -0.39734480 +3*0.0 0.29734271 1.09021771 0.33788371 -0.10865770 0.41255461 -0.25802507 0.22579735 3*0.0 -0.37302300 -0.51711146 -0.39120934 -0.28396261 0.01313979 0.31243807 -0.39949091 +3*0.0 0.23619353 1.05878407 0.37060698 -0.08548509 0.34114908 -0.23872181 0.21782703 3*0.0 -0.35922323 -0.52297714 -0.39870466 -0.28951883 0.02667533 0.32278423 -0.40142932 +3*0.0 0.17876672 1.02545177 0.39685495 -0.06311629 0.27252838 -0.22052536 0.21021961 3*0.0 -0.34361139 -0.52706940 -0.40458936 -0.29486485 0.04087276 0.33275150 -0.40321784 +3*0.0 0.12532620 0.99078416 0.41693063 -0.04172956 0.20741281 -0.20408083 0.20348262 3*0.0 -0.32645190 -0.52949792 -0.40877743 -0.29995406 0.05554595 0.34242404 -0.40490489 +3*0.0 0.07600248 0.95526125 0.43122881 -0.02145684 0.14630119 -0.18980577 0.19793869 3*0.0 -0.30799543 -0.53037268 -0.41121056 -0.30474484 0.07051890 0.35187313 -0.40652868 +3*0.0 0.03082068 0.91928853 0.44020406 -0.00239031 0.08950725 -0.17793312 0.19376292 3*0.0 -0.28847783 -0.52980289 -0.41185620 -0.30920060 0.08562773 0.36115641 -0.40811702 +3*0.0 -0.01027536 0.88320539 0.44434472 0.01541156 0.03719342 -0.16855033 0.19101643 3*0.0 -0.26811940 -0.52789612 -0.41070540 -0.31328979 0.10072183 0.37031775 -0.40968768 +3*0.0 -0.04740268 0.84729315 0.44415272 0.03191838 -0.01059875 -0.16163396 0.18967546 3*0.0 -0.24712466 -0.52475751 -0.40777052 -0.31698578 0.11566465 0.37938775 -0.41124917 +3*0.0 -0.08072230 0.81178245 0.44012774 0.04712285 -0.05392173 -0.15707911 0.18965583 3*0.0 -0.22568233 -0.52048925 -0.40308281 -0.32026672 0.13033385 0.38838459 -0.41280170 +3*0.0 -0.11042554 0.77686000 0.43275581 0.06103636 -0.09289901 -0.15472396 0.19083281 3*0.0 -0.20396557 -0.51519013 -0.39669007 -0.32311527 0.14462124 0.39731516 -0.41433831 +3*0.0 -0.13672292 0.74267474 0.42250096 0.07368510 -0.12770567 -0.15436960 0.19305693 3*0.0 -0.18213243 -0.50895518 -0.38865437 -0.32551840 0.15843247 0.40617646 -0.41584612 +3*0.0 -0.15983560 0.70934322 0.40979961 0.08510683 -0.15855242 -0.15579568 0.19616623 3*0.0 -0.16032634 -0.50187549 -0.37904988 -0.32746711 0.17168641 0.41495695 -0.41730753 +3*0.0 -0.17998865 0.67695449 0.39505709 0.09534797 -0.18567272 -0.15877255 0.19999544 3*0.0 -0.13867675 -0.49403799 -0.36796085 -0.32895608 0.18431453 0.42363803 -0.41870139 +3*0.0 -0.19740604 0.64557428 0.37864584 0.10446135 -0.20931258 -0.16307033 0.20438261 3*0.0 -0.11729980 -0.48552540 -0.35547972 -0.32998346 0.19626012 0.43219537 -0.42000407 +3*0.0 -0.21230692 0.61524871 0.36090470 0.11250412 -0.22972270 -0.16846548 0.20917387 3*0.0 -0.09629902 -0.47641617 -0.34170544 -0.33055051 0.20747745 0.44060031 -0.42119043 +3*0.0 -0.22490291 0.58600749 0.34213925 0.11953622 -0.24715248 -0.17474547 0.21422645 3*0.0 -0.07576599 -0.46678449 -0.32674190 -0.33066133 0.21793096 0.44882098 -0.42223472 +3*0.0 -0.23539632 0.55786670 0.32262283 0.12561898 -0.26184570 -0.18171185 0.21941061 3*0.0 -0.05578112 -0.45670032 -0.31069655 -0.33032257 0.22759441 0.45682345 -0.42311128 +3*0.0 -0.24397888 0.53083114 0.30259787 0.13081411 -0.27403737 -0.18918208 0.22461056 3*0.0 -0.03641428 -0.44622947 -0.29367917 -0.32954317 0.23645001 0.46457269 -0.42379516 +3*0.0 -0.25083112 0.50489637 0.28227770 0.13518276 -0.28395168 -0.19699054 0.22972473 3*0.0 -0.01772546 -0.43543367 -0.27580072 -0.32833409 0.24448764 0.47203336 -0.42426266 +3*0.0 -0.25612197 0.48005047 0.26184847 0.13878493 -0.29180063 -0.20498875 0.23466558 3*0.0 0.00023450 -0.42437065 -0.25717240 -0.32670805 0.25170404 0.47917059 -0.42449168 +3*0.0 -0.26000877 0.45627548 0.24147116 0.14167889 -0.29778337 -0.21304518 0.23935903 3*0.0 0.01742339 -0.41309432 -0.23790480 -0.32467931 0.25810211 0.48595056 -0.42446206 +3*0.0 -0.26263739 0.43354868 0.22128367 0.14392083 -0.30208584 -0.22104470 0.24374368 3*0.0 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0.14650783 -0.30142201 -0.26323033 0.26147857 3*0.0 0.11414239 -0.33196348 -0.09397154 -0.30063018 0.28120109 0.52097422 -0.41579690 +3*0.0 -0.25584411 0.30132005 0.09294228 0.14554269 -0.29811817 -0.26878370 0.26283996 3*0.0 0.12448416 -0.32050083 -0.07328004 -0.29601273 0.28168055 0.52392876 -0.41324858 +3*0.0 -0.25242503 0.28587101 0.07711378 0.14428075 -0.29418697 -0.27383073 0.26373889 3*0.0 0.13396930 -0.30915810 -0.05281633 -0.29115884 0.28154195 0.52632403 -0.41036449 +3*0.0 -0.24861984 0.27118040 0.06199138 0.14275447 -0.28971433 -0.27835807 0.26418398 3*0.0 0.14261206 -0.29795800 -0.03265529 -0.28608841 0.28081791 0.52815158 -0.40714726 +3*0.0 -0.24448641 0.25721507 0.04758130 0.14099392 -0.28477818 -0.28235859 0.26418727 3*0.0 0.15042990 -0.28692085 -0.01286665 -0.28082118 0.27954171 0.52940580 -0.40360141 +3*0.0 -0.24007677 0.24394261 0.03388411 0.13902685 -0.27944898 -0.28583052 0.26376363 3*0.0 0.15744308 -0.27606475 0.00648509 -0.27537669 0.27774706 0.53008381 -0.39973322 +3*0.0 -0.23543760 0.23133145 0.02089568 0.13687886 -0.27379036 -0.28877666 0.26293017 3*0.0 0.16367431 -0.26540568 0.02534074 -0.26977412 0.27546782 0.53018543 -0.39555056 +3*0.0 -0.23061066 0.21935097 0.00860796 0.13457348 -0.26785962 -0.29120371 0.26170571 3*0.0 0.16914841 -0.25495764 0.04364644 -0.26403232 0.27273781 0.52971303 -0.39106281 +3*0.0 -0.22563324 0.20797155 -0.00299032 0.13213234 -0.26170826 -0.29312163 0.26011039 3*0.0 0.17389204 -0.24473277 0.06135362 -0.25816965 0.26959056 0.52867142 -0.38628069 +3*0.0 -0.22053855 0.19716459 -0.01391301 0.12957526 -0.25538247 -0.29454307 0.25816524 3*0.0 0.17793331 -0.23474147 0.07841900 -0.25220399 0.26605919 0.52706772 -0.38121609 +3*0.0 -0.21535610 0.18690261 -0.02417599 0.12692036 -0.24892356 -0.29548287 0.25589187 3*0.0 0.18130159 -0.22499249 0.09480451 -0.24615267 0.26217621 0.52491124 -0.37588201 +3*0.0 -0.21011202 0.17715917 -0.03379677 0.12418423 -0.24236839 -0.29595761 0.25331216 3*0.0 0.18402720 -0.21549307 0.11047719 -0.24003243 0.25797342 0.52221331 -0.37029232 +3*0.0 -0.20482941 0.16790895 -0.04279403 0.12138198 -0.23574976 -0.29598522 0.25044807 3*0.0 0.18614115 -0.20624903 0.12540904 -0.23385935 0.25348179 0.51898717 -0.36446175 +3*0.0 -0.19952863 0.15912768 -0.05118734 0.11852736 -0.22909677 -0.29558467 0.24732139 3*0.0 0.18767495 -0.19726488 0.13957695 -0.22764890 0.24873134 0.51524780 -0.35840564 +3*0.0 -0.19422755 0.15079219 -0.05899684 0.11563291 -0.22243518 -0.29477564 0.24395357 3*0.0 0.18866039 -0.18854392 0.15296247 -0.22141582 0.24375109 0.51101174 -0.35213991 +3*0.0 -0.18894182 0.14288034 -0.06624303 0.11270998 -0.21578769 -0.29357832 0.24036565 3*0.0 0.18912933 -0.18008832 0.16555165 -0.21517419 0.23856896 0.50629699 -0.34568091 +3*0.0 -0.18368510 0.13537099 -0.07294660 0.10976886 -0.20917427 -0.29201312 0.23657808 3*0.0 0.18911355 -0.17189922 0.17733486 -0.20893733 0.23321174 0.50112283 -0.33904527 +3*0.0 -0.17846925 0.12824402 -0.07912822 0.10681888 -0.20261237 -0.29010060 0.23261068 3*0.0 0.18864456 -0.16397683 0.18830655 -0.20271788 0.22770504 0.49550967 -0.33224987 +3*0.0 -0.17330454 0.12148025 -0.08480848 0.10386844 -0.19611719 -0.28786121 0.22848255 3*0.0 0.18775349 -0.15632049 0.19846507 -0.19652770 0.22207327 0.48947890 -0.32531164 +3*0.0 -0.16819981 0.11506144 -0.09000773 0.10092512 -0.18970194 -0.28531526 0.22421205 3*0.0 0.18647094 -0.14892876 0.20781240 -0.19037795 0.21633959 0.48305274 -0.31824757 +3*0.0 -0.16316261 0.10897024 -0.09474605 0.09799573 -0.18337798 -0.28248277 0.21981676 3*0.0 0.18482688 -0.14179948 0.21635394 -0.18427904 0.21052592 0.47625410 -0.31107454 +3*0.0 -0.15819939 0.10319014 -0.09904316 0.09508638 -0.17715503 -0.27938338 0.21531344 3*0.0 0.18285053 -0.13492988 0.22409825 -0.17824066 0.20465294 0.46910645 -0.30380926 +3*0.0 -0.15331558 0.09770546 -0.10291838 0.09220254 -0.17104136 -0.27603635 0.21071804 3*0.0 0.18057032 -0.12831659 0.23105685 -0.17227179 0.19874010 0.46163368 -0.29646821 +3*0.0 -0.14851570 0.09250130 -0.10639061 0.08934906 -0.16504393 -0.27246042 0.20604571 3*0.0 0.17801375 -0.12195576 0.23724391 -0.16638069 0.19280559 0.45385993 -0.28906755 +3*0.0 -0.14380351 0.08756353 -0.10947827 0.08653028 -0.15916849 -0.26867386 0.20131077 3*0.0 0.17520739 -0.11584307 0.24267607 -0.16057494 0.18686640 0.44580954 -0.28162307 +3*0.0 -0.13918207 0.08287870 -0.11219935 0.08375001 -0.15341979 -0.26469436 0.19652675 3*0.0 0.17217681 -0.10997381 0.24737217 -0.15486143 0.18093834 0.43750688 -0.27415012 +3*0.0 -0.13465380 0.07843406 -0.11457133 0.08101163 -0.14780162 -0.26053906 0.19170641 3*0.0 0.16894652 -0.10434295 0.25135300 -0.14924639 0.17503603 0.42897625 -0.26666357 +3*0.0 -0.13022061 0.07421751 -0.11661120 0.07831807 -0.14231693 -0.25622453 0.18686173 3*0.0 0.16553996 -0.09894513 0.25464111 -0.14373543 0.16917296 0.42024177 -0.25917774 +3*0.0 -0.12588392 0.07021756 -0.11833548 0.07567189 -0.13696795 -0.25176674 0.18200395 3*0.0 0.16197950 -0.09377478 0.25726054 -0.13833352 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0.00050290 -0.01455342 0.00162274 -0.00221564 -0.01211906 0.00558219 3*0.0 0.00294558 -0.00035587 0.01762399 -0.00173279 0.00159032 0.01216495 -0.00544351 +3*0.0 -0.00303915 0.00046327 -0.01380991 0.00151739 -0.00205683 -0.01141827 0.00524586 3*0.0 0.00271728 -0.00032082 0.01656366 -0.00160731 0.00144735 0.01136054 -0.00509384 +3*0.0 -0.00284378 0.00042648 -0.01309771 0.00141826 -0.00190799 -0.01075271 0.00492817 3*0.0 0.00250433 -0.00028876 0.01555917 -0.00149032 0.00131502 0.01060332 -0.00476552 +3*0.0 -0.00265947 0.00039233 -0.01241592 0.00132502 -0.00176857 -0.01012095 0.00462820 3*0.0 0.00230583 -0.00025947 0.01460814 -0.00138131 0.00119265 0.00989091 -0.00445735 +3*0.0 -0.00248567 0.00036065 -0.01176363 0.00123736 -0.00163804 -0.00952157 0.00434508 3*0.0 0.00212095 -0.00023273 0.01370828 -0.00127978 0.00107958 0.00922102 -0.00416820 +3*0.0 -0.00232187 0.00033128 -0.01113994 0.00115498 -0.00151591 -0.00895319 0.00407796 3*0.0 0.00194888 -0.00020834 0.01285733 -0.00118524 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-4070.447007982431 + + + C-Ti.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:46 CEST 2009 + C + Ti + 8899008980bff128255df3f3aa3e12cc + $Id: C-Ti.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/C-Ti.skf $ + + + C + 02cd457f9f5ad6319330db4be95b966b + trunk/skful/matsci + + + Ti + 196124415bbdb3370a72e504690d0dcf + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 4s 4p 3d + 22.00000 8.98764 3.67171 1.50000 + 2 + 2 + 2 + 5.000 5.000 5.000 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Ti-C + + + Electronic structure and Geometry + + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Cu-Al.skf b/skfiles/Cu-Al.skf new file mode 100644 index 0000000..58f6bc9 --- /dev/null +++ b/skfiles/Cu-Al.skf @@ -0,0 +1,512 @@ +0.05 400 +0.0 0.039479 -0.273683 0.289353 -0.059396 0.012331 0.0 0.0 0.0 5.451251 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.21685190 -0.47550528 0.0 0.01432392 0.62401397 5*0.0 0.86502604 0.93517159 0.0 -0.12767159 -0.92656879 +5*0.0 -0.13481687 -0.44815157 0.0 0.07706276 0.61390695 5*0.0 0.84521776 0.92789906 0.0 -0.14177226 -0.91739242 +5*0.0 -0.06826736 -0.41915600 0.0 0.12609486 0.60458615 5*0.0 0.82491984 0.92016575 0.0 -0.15529035 -0.90777798 +5*0.0 -0.01769369 -0.39011866 0.0 0.16121733 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+-3.19462250e+08 -8.13725970e+06 -6.74092420e+04 -6.95494720e+01 -1.66902490e-01 +Wave function in Slaters #Next line: Z, nExponent, nCoeff, lMax #following lines as bloks of (l=1:lMax+1): with block lines (i=1:nCoeff, l): with line entries of coeff[1:nExponent, iCoeff, l] + 29 4 3 2 + 29.00000000 10.80511000 4.02587000 1.50000000 +-6.85608170e+00 6.33134140e+01 -6.94754970e+01 2.40709450e+01 +-1.21405420e+02 -4.68573660e+01 8.64780620e+01 -1.71151440e+01 +-4.10626150e+02 7.34582020e+02 -1.29674450e+02 1.32458810e+00 + 4.06616610e+01 -1.08683880e+02 -5.83707780e+00 8.55655670e+00 + 1.03002750e+02 3.15198080e+02 1.51955670e+01 -6.73258090e+00 + 8.00288570e+03 -3.76810880e+02 -4.19205200e+01 6.24752030e-01 +-5.62067510e+01 2.28425680e+02 5.33154550e+01 9.01032600e-01 + 3.90144640e+02 -1.31904570e+02 -3.61413110e+01 -1.87041630e-01 +-1.03968410e+04 1.07009960e+03 1.77138020e+01 8.50098180e-03 + + + Cu-Cu.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 18:02:19 CEST 2009 + Cu + 7efe984a55be22de9e7d09728e89e9c5 + $Id: Cu-Cu.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Cu-Cu.skf $ + + + Cu + Si + 2c2fefa3e04c499049087e8d68e9b338 + trunk/skful/matsci + + + Si + Cu + 30c2c78bccaa285fc179056adc52aefe + trunk/skful/matsci + + + Cu + O + 440cd3ec70dad21cb42b56356f9e22f3 + trunk/skful/matsci + + + O + Cu + da8bae6a8be861f125f90115c797176c + trunk/skful/matsci + + + Cu + Na + 63600a866c1044cb1c4cf6823cfdfaa1 + trunk/skful/matsci + + + Na + Cu + 046235ae8ee46065ac6144e26b2f2660 + trunk/skful/matsci + + + Cu + H + 3d23c4ea82f1e7f313872eecc799225e + trunk/skful/matsci + + + H + Cu + 1ab7a774c81ce5386bf5b7d7db23bcdb + trunk/skful/matsci + + + Cu + Al + b3f311a099a0fd67d13f7c5469d3aa35 + trunk/skful/matsci + + + Al + Cu + 8c12cd5e567aae734dc6265b2b7cd9e4 + trunk/skful/matsci + + + + + rlcao + semi + LDA (Ceperly-Alder) + pot + + 4s 4p 3d + 29.00000 10.80511 4.02587 1.50000 + 2 + 2 + 2 + 5.200 5.200 5.200 + + + + spline + yes + code: ABINIT Version 4.3.3 - PP:Cu11.GGA.fhi + bulk Cu + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Cu-H.skf b/skfiles/Cu-H.skf new file mode 100644 index 0000000..890837e --- /dev/null +++ b/skfiles/Cu-H.skf @@ -0,0 +1,501 @@ +0.05 400 +0.0 0.037817 -0.061827 0.092955 -0.045054 0.011648 0.0 0.0 0.0 3.77 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +9*0.0 0.03485026 9*0.0 0.27012291 +9*0.0 0.02319298 9*0.0 0.27660801 +9*0.0 0.00864412 9*0.0 0.28351552 +9*0.0 -0.00806433 9*0.0 0.29076290 +9*0.0 -0.02624609 9*0.0 0.29826215 +9*0.0 -0.04528966 9*0.0 0.30592240 +9*0.0 -0.06467078 9*0.0 0.31365224 +9*0.0 -0.08395417 9*0.0 0.32136173 +9*0.0 -0.10278913 9*0.0 0.32896410 +9*0.0 -0.12090159 9*0.0 0.33637711 +9*0.0 -0.13808478 9*0.0 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3.87 0 -0.000325117313352101 0.002810446155137097 0.277655140313021 -5.862229779119509 32.42901745925419 + + + Cu-H.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:09 CEST 2009 + Cu + H + 3d23c4ea82f1e7f313872eecc799225e + $Id: Cu-H.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Cu-H.skf $ + + + Cu + 7efe984a55be22de9e7d09728e89e9c5 + trunk/skful/matsci + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 4s 4p 3d + 29.00000 10.80511 4.02587 1.50000 + 2 + 2 + 2 + 5.200 5.200 5.200 + + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H-Cu + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Cu-Na.skf b/skfiles/Cu-Na.skf new file mode 100644 index 0000000..ef85789 --- /dev/null +++ b/skfiles/Cu-Na.skf @@ -0,0 +1,522 @@ +0.05 400 +0.0 0.066126 -0.037958 0.017258 0.000000 0.000000 0.0 0.0 0.0 5.83 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.13818871 1.05198022 0.0 0.08916483 0.40992368 5*0.0 0.15115505 0.02511320 0.0 -0.15337359 -0.90405436 +5*0.0 -0.52624215 0.92579787 0.0 0.15839326 0.40035735 5*0.0 0.18331293 0.03804319 0.0 -0.16876234 -0.89643849 +5*0.0 -0.86297815 0.79037563 0.0 0.21369897 0.39415691 5*0.0 0.21365925 0.05142931 0.0 -0.18321307 -0.88854156 +5*0.0 -1.14159015 0.65209656 0.0 0.25437695 0.38866142 5*0.0 0.24132100 0.06499203 0.0 -0.19657696 -0.88033776 +5*0.0 -1.36075374 0.51579889 0.0 0.28106031 0.38222258 5*0.0 0.26563551 0.07847684 0.0 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svn+ssh://svn/slako/tags/skful/matsci-0-3/Cu-Na.skf $ + + + Cu + 7efe984a55be22de9e7d09728e89e9c5 + trunk/skful/matsci + + + Na + 58d21477210d04e5e3835ebd6bc00e4a + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 4s 4p 3d + 29.00000 10.80511 4.02587 1.50000 + 2 + 2 + 2 + 5.200 5.200 5.200 + + + 3s 3p + 11.00000 4.06202 1.50000 0.55391 + 2 + 2 + 2 + 5.800 5.800 5.800 + + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Na-Cu + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Cu-O.skf b/skfiles/Cu-O.skf new file mode 100644 index 0000000..5e409e4 --- /dev/null +++ b/skfiles/Cu-O.skf @@ -0,0 +1,503 @@ +0.05 400 +0.0 0.244377 -0.279329 0.223653 -0.057480 0.017277 0.0 0.0 0.0 3.96 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.15748093 -0.26367767 0.0 0.33492879 0.39614549 5*0.0 -0.38574789 -0.34234162 0.0 -0.11912509 -0.43426710 +5*0.0 0.27300277 -0.22004574 0.0 0.41481274 0.40992924 5*0.0 -0.39539584 -0.34673283 0.0 -0.12798041 -0.43754292 +5*0.0 0.37448073 -0.17462281 0.0 0.48059912 0.40884178 5*0.0 -0.40397589 -0.35115426 0.0 -0.13522483 -0.44021882 +5*0.0 0.45971649 -0.12899785 0.0 0.53090523 0.39954436 5*0.0 -0.41114852 -0.35550331 0.0 -0.14068612 -0.44243018 +5*0.0 0.52797802 -0.08440789 0.0 0.56566114 0.38700422 5*0.0 -0.41664199 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10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Cu-O.skf $ + + + Cu + 7efe984a55be22de9e7d09728e89e9c5 + trunk/skful/matsci + + + O + ede75687f5fea0e6a46bc4d53cceec6f + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 4s 4p 3d + 29.00000 10.80511 4.02587 1.50000 + 2 + 2 + 2 + 5.200 5.200 5.200 + + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + + spline + yes + code: deMon2k 2.3.1 - basis: o (DZVP) Cu (RECP|SD) auxis: (GEN-A2*) + Cu_4(OH)_4; Cu_2(acetat)_4(H_2O)2 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Cu-Si.skf b/skfiles/Cu-Si.skf new file mode 100644 index 0000000..8afb97d --- /dev/null +++ b/skfiles/Cu-Si.skf @@ -0,0 +1,511 @@ +0.05 400 +0.0 0.076856 -0.043857 0.053670 -0.021945 0.009014 0.0 0.0 0.0 4.66 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 + 0.49167278 0.47866473 0.93973095 -0.11195784 -0.12558509 0.24088437 0.50792075 0.01886685 0.05572008 0.69588798 -0.46871074 -0.48816566 -0.57884511 -0.14278659 -0.12060430 -0.81365835 -0.88175938 -0.02264957 0.08333938 -0.88529161 + 0.42776764 0.39364819 0.89390094 -0.10286158 -0.13113199 0.15211701 0.47947289 0.03544848 -0.01395908 0.68798832 -0.44283804 -0.46369738 -0.56949654 -0.15844128 -0.13335313 -0.79435546 -0.87469494 -0.02713629 0.09439067 -0.87627533 + 0.37216788 0.31545002 0.84890687 -0.09035520 -0.13418376 0.08220312 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Cu-Si.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 18:00:25 CEST 2009 + Cu + Si + 2c2fefa3e04c499049087e8d68e9b338 + $Id: Cu-Si.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Cu-Si.skf $ + + + Cu + 7efe984a55be22de9e7d09728e89e9c5 + trunk/skful/matsci + + + Si + 92777bb458f8d186be2b189a2cf3b88e + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 4s 4p 3d + 29.00000 10.80511 4.02587 1.50000 + 2 + 2 + 2 + 5.200 5.200 5.200 + + + 3s 3p 3d + 14.00000 4.58258 1.50000 0.49099 + 2 + 2 + 2 + 4.200 4.200 2.100 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Si-Cu + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. 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-0.3550720468758168 +4 4.02 0 0.0003605521324412024 -0.02801346461910655 -1.206262293752198 150.4511477979175 -3258.669405884579 + + + H-Al.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:01 CEST 2009 + H + Al + 1b94cce63ca914995fe3239e947b472d + $Id: H-Al.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-Al.skf $ + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + Al + 99eb51179833eb5c66b3d6bbddf11e39 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + 3s 3p 3d + 13.00000 4.41588 1.50000 0.50952 + 2 + 2 + 2 + 4.800 4.800 4.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + AlH_3 + + + Electronic structure and Geometry + + + + Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. and + Seifert, G. andquot;Structural and electronic properties of bulk + gibbsite and gibbsite, surfacesandquot;, Zeitschrift fuer + anorganische und allgemeine Chemie, 631, 2005, 1267-1271; + http://dx.doi.org/10.1002/zaac.200500051 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., + Duarte, H. A. and Seifert, G., andquot;Imogolite Nanotubes: + Stability, electronic and mechanical propertiesandquot;, Nano, + 2007, 1, 362-368; + http://dx.doi.org/10.1021/nn700184k + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/H-B.skf b/skfiles/H-B.skf new file mode 100644 index 0000000..74183f7 --- /dev/null +++ b/skfiles/H-B.skf @@ -0,0 +1,507 @@ +0.05 400 +0.0 0.13179851 -0.04282246 0.06323462 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.73942744 4.0 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +8*0.0 0.40025071 0.28573267 8*0.0 -0.38590034 -0.65034752 +8*0.0 0.42076578 0.31034302 8*0.0 -0.41630929 -0.64988345 +8*0.0 0.43806818 0.33235412 8*0.0 -0.44468894 -0.64887803 +8*0.0 0.45237469 0.35173339 8*0.0 -0.47096874 -0.64726841 +8*0.0 0.46390747 0.36851170 8*0.0 -0.49509703 -0.64500190 +8*0.0 0.47288855 0.38276576 8*0.0 -0.51704005 -0.64203618 +8*0.0 0.47953582 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17241e330d90e22b2906ebfc240eea64 + $Id: H-B.skf 3453 2010-04-07 14:51:33Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-B.skf $ + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + B + 6417a440da86eae39a05670667148eca + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + 2s 2p + 5.00000 2.50000 1.25000 0.62500 + 2 + 2 + 2 + 2.800 2.800 2.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H2B-BH2 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/H-C.skf b/skfiles/H-C.skf new file mode 100644 index 0000000..22bfffd --- /dev/null +++ b/skfiles/H-C.skf @@ -0,0 +1,510 @@ +0.05 400 +0.0 0.164546 -0.281664 0.253487 -0.110589 0.020940 0.0 0.0 0.0 3.58 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +8*0.0 -0.51123216 0.56401302 8*0.0 0.39708935 -0.74830941 +8*0.0 -0.53391703 0.58258570 8*0.0 0.42722693 -0.74375930 +8*0.0 -0.55219483 0.59753399 8*0.0 0.45504761 -0.73837586 +8*0.0 -0.56642862 0.60898115 8*0.0 0.48049063 -0.73212894 +8*0.0 -0.57697997 0.61711001 8*0.0 0.50351822 -0.72500064 +8*0.0 -0.58420156 0.62214128 8*0.0 0.52411400 -0.71698472 +8*0.0 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-29.24308837893571 143.8398098037275 + + + H-C.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:54:58 CEST 2009 + H + C + c437dcfba7fb55d1081936985138480d + $Id: H-C.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-C.skf $ + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + C + 02cd457f9f5ad6319330db4be95b966b + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + 2s 2p + 6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + CH4 + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/H-Cu.skf b/skfiles/H-Cu.skf new file mode 100644 index 0000000..54a5b55 --- /dev/null +++ b/skfiles/H-Cu.skf @@ -0,0 +1,501 @@ +0.05 400 +0.0 0.037817 -0.061827 0.092955 -0.045054 0.011648 0.0 0.0 0.0 3.77 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +7*0.0 0.49182930 -0.10850205 0.03485026 7*0.0 -0.10865427 -0.13253329 0.27012291 +7*0.0 0.51767319 -0.10241535 0.02319298 7*0.0 -0.12541899 -0.14803825 0.27660801 +7*0.0 0.53674006 -0.09240346 0.00864412 7*0.0 -0.14211230 -0.16398627 0.28351552 +7*0.0 0.54979712 -0.07922714 -0.00806433 7*0.0 -0.15852423 -0.18032537 0.29076290 +7*0.0 0.55762512 -0.06361418 -0.02624609 7*0.0 -0.17447306 -0.19699048 0.29826215 +7*0.0 0.56097399 -0.04622858 -0.04528966 7*0.0 -0.18980414 -0.21390631 0.30592240 +7*0.0 0.56053736 -0.02765571 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H-Cu.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:10 CEST 2009 + H + Cu + 1ab7a774c81ce5386bf5b7d7db23bcdb + $Id: H-Cu.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-Cu.skf $ + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + Cu + 7efe984a55be22de9e7d09728e89e9c5 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + 4s 4p 3d + 29.00000 10.80511 4.02587 1.50000 + 2 + 2 + 2 + 5.200 5.200 5.200 + + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H-Cu + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/H-H.skf b/skfiles/H-H.skf new file mode 100644 index 0000000..a613dd1 --- /dev/null +++ b/skfiles/H-H.skf @@ -0,0 +1,644 @@ +0.05 400 +0.0000 0.0000 -0.2284 -0.0330 0.0000 0.0000 0.4195 0.00 0.00 1.00 T 0 0.3471 0.4919 +1.008 0.480575 -1.369169 2.375804 -1.866565 0.635842 0.0 0.0 0.0 1.83 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +9*0.0 -0.69318366 9*0.0 0.90211806 +9*0.0 -0.67398430 9*0.0 0.88318209 +9*0.0 -0.65453929 9*0.0 0.86301903 +9*0.0 -0.63498249 9*0.0 0.84175513 +9*0.0 -0.61542423 9*0.0 0.81951772 +9*0.0 -0.59595447 9*0.0 0.79643399 +9*0.0 -0.57664569 9*0.0 0.77262985 +9*0.0 -0.55755558 9*0.0 0.74822890 +9*0.0 -0.53872939 9*0.0 0.72335156 +9*0.0 -0.52020204 9*0.0 0.69811429 +9*0.0 -0.50199996 9*0.0 0.67262890 +9*0.0 -0.48414269 9*0.0 0.64700202 +9*0.0 -0.46664421 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entries of coeff[1:nExponent, iCoeff, l] + 1 2 3 0 + 2.00000000 1.00000000 +-1.50471540e+01 1.19407670e+01 +-1.23858090e+01 -3.54954100e+00 +-2.61484850e+00 2.66724870e-01 + + + H-H.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:54:57 CEST 2009 + H + 0e025282c63a81a42a2e5dd682907251 + $Id: H-H.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-H.skf $ + + + H + Ti + ac640dbfb4b88aa8b87cadad7d549685 + trunk/skful/matsci + + + Ti + H + 4fad9ffdc5e6994b1df9511dd7445516 + trunk/skful/matsci + + + H + Si + ecef3819d835f7e6ac281791df11a99d + trunk/skful/matsci + + + Si + H + 0d5a2923acc88f6a028d2b0e7fd8c41c + trunk/skful/matsci + + + H + P + 8fec74ee406f66b9beafafa41cdd6c0d + trunk/skful/matsci + + + P + H + e6d5693a6034e5f7653c955ffaa8eeda + trunk/skful/matsci + + + H + O + b040d5a006a6c827133131f4e2bc1b9e + trunk/skful/matsci + + + O + H + 264a1071f4ddf640da6d1b7b8dc128a6 + trunk/skful/matsci + + + H + N + 43369ed0b0e1d901c674dbc37696e2b9 + trunk/skful/matsci + + + N + H + b6753861bf983cb437008f9bbde9c2ef + trunk/skful/matsci + + + H + Na + 9b175f350ace709fb8be2e98beb3dbd5 + trunk/skful/matsci + + + Na + H + 8de1232eac6bf3dbb87e549a92185ab6 + trunk/skful/matsci + + + H + Cu + 1ab7a774c81ce5386bf5b7d7db23bcdb + trunk/skful/matsci + + + Cu + H + 3d23c4ea82f1e7f313872eecc799225e + trunk/skful/matsci + + + H + C + c437dcfba7fb55d1081936985138480d + trunk/skful/matsci + + + C + H + c437dcfba7fb55d1081936985138480d + trunk/skful/matsci + + + H + B + 17241e330d90e22b2906ebfc240eea64 + trunk/skful/matsci + + + B + H + 82dda23aa7b9e26318d75c4c234c285b + trunk/skful/matsci + + + H + Al + 1b94cce63ca914995fe3239e947b472d + trunk/skful/matsci + + + Al + H + 53e8ec1127622daf5189ace14d96c171 + trunk/skful/matsci + + + + + rlcao + semi + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H_2 + + + Electronic structure and Geometry + + + + Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. and + Seifert, G. andquot;Structural and electronic properties of bulk + gibbsite and gibbsite, surfacesandquot;, Zeitschrift fuer + anorganische und allgemeine Chemie, 631, 2005, 1267-1271; + http://dx.doi.org/10.1002/zaac.200500051 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., + Duarte, H. A. and Seifert, G., andquot;Imogolite Nanotubes: + Stability, electronic and mechanical propertiesandquot;, Nano, + 2007, 1, 362-368; + http://dx.doi.org/10.1021/nn700184k + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/H-N.skf b/skfiles/H-N.skf new file mode 100644 index 0000000..1c5adb0 --- /dev/null +++ b/skfiles/H-N.skf @@ -0,0 +1,488 @@ +0.05 400 +0.0 0.369169 -0.740055 0.979366 -0.535279 0.1266397 0.0 0.0 0.0 2.61 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +8*0.0 -0.61897450 0.86761796 8*0.0 0.40022686 -0.81033171 +8*0.0 -0.64246388 0.87675477 8*0.0 0.42951609 -0.80214521 +8*0.0 -0.66038119 0.88130106 8*0.0 0.45627045 -0.79290300 +8*0.0 -0.67327150 0.88158880 8*0.0 0.48044447 -0.78261094 +8*0.0 -0.68166317 0.87799364 8*0.0 0.50201880 -0.77128807 +8*0.0 -0.68605918 0.87091035 8*0.0 0.52099790 -0.75896538 +8*0.0 -0.68693165 0.86073544 8*0.0 0.53740767 -0.74568441 +8*0.0 -0.68471881 0.84785535 8*0.0 0.55129308 -0.73149585 +8*0.0 -0.67982376 0.83263853 8*0.0 0.56271581 -0.71645810 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-10.05084802477965 2381.38445770737 -102317.8095107375 + + + H-N.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:54:59 CEST 2009 + H + N + 43369ed0b0e1d901c674dbc37696e2b9 + $Id: H-N.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-N.skf $ + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + N + f2e8f328cfec2021e6d397d6d3deb423 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-H3 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/H-Na.skf b/skfiles/H-Na.skf new file mode 100644 index 0000000..a66799a --- /dev/null +++ b/skfiles/H-Na.skf @@ -0,0 +1,522 @@ +0.05 400 +0.0 0.035233 -0.023509 0.016211 -0.005693 0.000723 0.0 0.0 0.0 5.81 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +8*0.0 -0.22525008 -0.12447361 8*0.0 -0.12443102 -0.11159427 +8*0.0 -0.21300442 -0.11231390 8*0.0 -0.14100543 -0.11949936 +8*0.0 -0.19791116 -0.09855473 8*0.0 -0.15825900 -0.12793003 +8*0.0 -0.18071446 -0.08363469 8*0.0 -0.17610329 -0.13681238 +8*0.0 -0.16205333 -0.06794185 8*0.0 -0.19443737 -0.14606947 +8*0.0 -0.14246492 -0.05181112 8*0.0 -0.21315109 -0.15562292 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-1.013233478708513 239.9210975734175 -10307.33241415687 + + + H-Na.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:00 CEST 2009 + H + Na + 9b175f350ace709fb8be2e98beb3dbd5 + $Id: H-Na.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-Na.skf $ + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + Na + 58d21477210d04e5e3835ebd6bc00e4a + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + 3s 3p + 11.00000 4.06202 1.50000 0.55391 + 2 + 2 + 2 + 5.800 5.800 5.800 + + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Na-H + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/H-O.skf b/skfiles/H-O.skf new file mode 100644 index 0000000..59be958 --- /dev/null +++ b/skfiles/H-O.skf @@ -0,0 +1,545 @@ +0.05 400 +0.0 0.172973 -0.279838 0.275061 -0.106807 -0.004823 0.019891 -0.003258 0.0 3.05 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +8*0.0 -0.71672886 1.17514389 8*0.0 0.39773540 -0.84677228 +8*0.0 -0.73949566 1.17220902 8*0.0 0.42579090 -0.83537534 +8*0.0 -0.75566473 1.16387510 8*0.0 0.45114702 -0.82275918 +8*0.0 -0.76598781 1.15071983 8*0.0 0.47377694 -0.80896658 +8*0.0 -0.77117426 1.13333500 8*0.0 0.49368218 -0.79405345 +8*0.0 -0.77188291 1.11230144 8*0.0 0.51088947 -0.77808684 +8*0.0 -0.76871809 1.08817288 8*0.0 0.52544777 -0.76114297 +8*0.0 -0.76222871 1.06146626 8*0.0 0.53742525 -0.74330527 +8*0.0 -0.75290933 1.03265650 8*0.0 0.54690649 -0.72466263 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(johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:00 CEST 2009 + H + O + b040d5a006a6c827133131f4e2bc1b9e + $Id: H-O.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-O.skf $ + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + O + ede75687f5fea0e6a46bc4d53cceec6f + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + OH_2 + + + Electronic structure and Geometry + + + + Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. and + Seifert, G. andquot;Structural and electronic properties of bulk + gibbsite and gibbsite, surfacesandquot;, Zeitschrift fuer + anorganische und allgemeine Chemie, 631, 2005, 1267-1271; + http://dx.doi.org/10.1002/zaac.200500051 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., + Duarte, H. A. and Seifert, G., andquot;Imogolite Nanotubes: + Stability, electronic and mechanical propertiesandquot;, Nano, + 2007, 1, 362-368; + http://dx.doi.org/10.1021/nn700184k + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/H-P.skf b/skfiles/H-P.skf new file mode 100644 index 0000000..cbbada6 --- /dev/null +++ b/skfiles/H-P.skf @@ -0,0 +1,520 @@ +0.05 400 +0.00, 0.052233 -0.053298 0.040261 -0.016591 0.003402 0.0 0.0 0.0, 4.46, 0.0, 10*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +7*0.0 -0.10680139 0.05984963 0.22122556 7*0.0 0.08779070 -0.27322690 -0.49619457 +7*0.0 -0.12057732 0.09629009 0.25155052 7*0.0 0.10417361 -0.29995030 -0.50061672 +7*0.0 -0.13378114 0.13275380 0.28155320 7*0.0 0.12140267 -0.32611479 -0.50493281 +7*0.0 -0.14628148 0.16845182 0.31049214 7*0.0 0.13932843 -0.35158500 -0.50902940 +7*0.0 -0.15797974 0.20277921 0.33780724 7*0.0 0.15780222 -0.37622988 -0.51279976 +7*0.0 -0.16880695 0.23528761 0.36309365 7*0.0 0.17667777 -0.39992524 -0.51614586 +7*0.0 -0.17872039 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0.01017095558910765 -0.0296071192082593 0.01421927675953125 0.005439180841514715 +4 4.1 0.007357875616718545 -0.02660008843110761 0.01585103101198566 0.009664406937789556 +4.1 4.2 0.004866041490665439 -0.0231399500205768 0.01875035309332252 0.01995678036735764 +4.2 4.3 0.002759506799908331 -0.01879117599089154 0.02473738720352985 0.01579595175274189 +4.3 4.4 0.001143559024607222 -0.01336981999760334 0.0294761727293524 0.07569671998170015 +4.4 4.5 0.0001770354721221097 -0.005203683852281798 0.05218518872386256 -0.1785189741325557 +4.5 4.56 0 -0.0001222153314859527 -0.001370503515903936 0.2722173949384545 -5.668580021992373 34.63550967685999 + + + H-P.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:03 CEST 2009 + H + P + 8fec74ee406f66b9beafafa41cdd6c0d + $Id: H-P.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-P.skf $ + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + P + 9d153f51b671a3272d720d9c04498978 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3P molecule + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/H-Si.skf b/skfiles/H-Si.skf new file mode 100644 index 0000000..127725e --- /dev/null +++ b/skfiles/H-Si.skf @@ -0,0 +1,498 @@ +0.05 400 +0.0 0.229819 -0.398179 0.367973 -0.149800 0.026449 0.0 0.0 0.0 3.61 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +7*0.0 -0.12439833 0.01316724 0.09385512 7*0.0 0.10453913 0.23244346 -0.41359239 +7*0.0 -0.13933072 -0.01585693 0.12075511 7*0.0 0.12358365 0.25631708 -0.41951077 +7*0.0 -0.15327651 -0.04581574 0.14811128 7*0.0 0.14343516 0.27997819 -0.42552192 +7*0.0 -0.16611092 -0.07596728 0.17522373 7*0.0 0.16388714 0.30331064 -0.43151491 +7*0.0 -0.17776248 -0.10571782 0.20153759 7*0.0 0.18473617 0.32619772 -0.43738243 +7*0.0 -0.18820110 -0.13460332 0.22662650 7*0.0 0.20578413 0.34852484 -0.44302284 +7*0.0 -0.19742798 -0.16227060 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17:55:02 CEST 2009 + H + Si + ecef3819d835f7e6ac281791df11a99d + $Id: H-Si.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-Si.skf $ + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + Si + 92777bb458f8d186be2b189a2cf3b88e + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + 3s 3p 3d + 14.00000 4.58258 1.50000 0.49099 + 2 + 2 + 2 + 4.200 4.200 2.100 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H4Si + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/H-Ti.skf b/skfiles/H-Ti.skf new file mode 100644 index 0000000..2cb62ad --- /dev/null +++ b/skfiles/H-Ti.skf @@ -0,0 +1,524 @@ +0.05 400 +0.0 0.060619 -0.044684 0.020221 -0.005649 0.000796 0.0 0.0 0.0 5.68 0.00 9*0.0 T +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +7*0.0 0.35511847 -0.14400248 0.10140823 7*0.0 -0.11219157 -0.02003658 0.04305841 +7*0.0 0.38826507 -0.15625322 0.10571724 7*0.0 -0.13116164 -0.02555938 0.04985872 +7*0.0 0.41738034 -0.16414470 0.10668841 7*0.0 -0.15051711 -0.03204679 0.05736203 +7*0.0 0.44243511 -0.16782901 0.10448418 7*0.0 -0.17002608 -0.03952295 0.06553749 +7*0.0 0.46351635 -0.16759741 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ac640dbfb4b88aa8b87cadad7d549685 + $Id: H-Ti.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/H-Ti.skf $ + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + Ti + 196124415bbdb3370a72e504690d0dcf + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + 4s 4p 3d + 22.00000 8.98764 3.67171 1.50000 + 2 + 2 + 2 + 5.000 5.000 5.000 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + TiH4 + + + Electronic structure and Geometry + + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/N-B.skf b/skfiles/N-B.skf new file mode 100644 index 0000000..998c267 --- /dev/null +++ b/skfiles/N-B.skf @@ -0,0 +1,523 @@ +0.05 400 +0.0 0.32986858 -0.66101729 0.71020110 -0.31052628 0.06320341 0.00000000 0.00000000 0.00000000 3.54738519 3.6, 9*0.0, +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.79726833 1.24185726 0.0 -0.07168254 -0.89213163 5*0.0 -0.74185104 -0.89054509 0.0 0.24901564 0.83435051 +5*0.0 0.69972957 1.19698713 0.0 -0.12524035 -0.82663187 5*0.0 -0.70031015 -0.87515466 0.0 0.27441340 0.82218611 +5*0.0 0.60524669 1.15158778 0.0 -0.17917054 -0.77633952 5*0.0 -0.65692995 -0.85878818 0.0 0.29937221 0.81029365 +5*0.0 0.51465346 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+ Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:21 CEST 2009 + N + B + 2fcb3913f63f8af2a52630f21575b354 + $Id: N-B.skf 3453 2010-04-07 14:51:33Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/N-B.skf $ + + + N + f2e8f328cfec2021e6d397d6d3deb423 + trunk/skful/matsci + + + B + 6417a440da86eae39a05670667148eca + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 2s 2p + 5.00000 2.50000 1.25000 0.62500 + 2 + 2 + 2 + 2.800 2.800 2.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + B3N3H6 Borazine + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/N-C.skf b/skfiles/N-C.skf new file mode 100644 index 0000000..f883ba2 --- /dev/null +++ b/skfiles/N-C.skf @@ -0,0 +1,488 @@ +0.05 400 +0.0 1.098016 -1.554937 2.622868 -1.910739 0.659637 0.0 0.0 0.0 2.69 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.88277792 -1.50636917 0.0 -0.03114879 -1.11612381 5*0.0 0.72816334 0.89979490 0.0 -0.22437248 0.87340944 +5*0.0 -0.75202845 -1.44369554 0.0 0.04028377 -1.04292732 5*0.0 0.68123571 0.88207362 0.0 -0.24922997 0.85929743 +5*0.0 -0.62723926 -1.38081167 0.0 0.11213428 -0.98770099 5*0.0 0.63261724 0.86332142 0.0 -0.27384039 0.84548039 +5*0.0 -0.50942310 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02cd457f9f5ad6319330db4be95b966b + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 2s 2p + 6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-C + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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-1.146272955756871 +2.7 2.71 0 0.0006881498276146468 -0.1041271387736675 -10.05084802477965 2381.38445770737 -102317.8095107375 + + + N-H.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:54:59 CEST 2009 + N + H + b6753861bf983cb437008f9bbde9c2ef + $Id: N-H.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/N-H.skf $ + + + N + f2e8f328cfec2021e6d397d6d3deb423 + trunk/skful/matsci + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-H3 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/N-N.skf b/skfiles/N-N.skf new file mode 100644 index 0000000..8c568b6 --- /dev/null +++ b/skfiles/N-N.skf @@ -0,0 +1,577 @@ +0.05 400 +0.000000 -0.261222 -0.671363 0.0000000 0.000000 0.488800 0.475800 0.0 3.0 2.0 T 1 0.40538 0.45642 +14.007 1.297579 -1.504472 2.115941 -0.928058 0.201731 0.0 0.0 0.0 2.61 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.93303367 -1.74949768 0.0 -0.15774956 -1.30339381 5*0.0 0.70369744 0.89434877 0.0 -0.19702388 0.87865327 +5*0.0 -0.76970412 -1.66778102 0.0 -0.06434367 -1.22885921 5*0.0 0.65268634 0.87471113 0.0 -0.22142962 0.86376990 +5*0.0 -0.61613117 -1.58647031 0.0 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trunk/skful/matsci + + + Ti + N + 79f824492b2e7a8aa1bb335a3d67c4ba + trunk/skful/matsci + + + N + Si + 1234d14009bd6be8898b2024e332b76a + trunk/skful/matsci + + + Si + N + 0846c0989cf5067b8d1aab5e34bb1f4f + trunk/skful/matsci + + + N + P + e93fdce979aa66a12e5f7e0d93438ea9 + trunk/skful/matsci + + + P + N + 12f9e1bfffdeed6b4924b2cc68e0a47e + trunk/skful/matsci + + + N + O + e6a850b76767c348af2931ffe452f725 + trunk/skful/matsci + + + O + N + 4153611bf746e09c4e3ea9a078ac92c0 + trunk/skful/matsci + + + N + H + b6753861bf983cb437008f9bbde9c2ef + trunk/skful/matsci + + + H + N + 43369ed0b0e1d901c674dbc37696e2b9 + trunk/skful/matsci + + + N + C + 8b646a7aae1255fbb7e387216307975c + trunk/skful/matsci + + + C + N + 057e84b37e3aefa7f89f75beb9b318d2 + trunk/skful/matsci + + + N + B + 2fcb3913f63f8af2a52630f21575b354 + trunk/skful/matsci + + + B + N + 0d4d166b6721081e7ddf3e11f353bf10 + trunk/skful/matsci + + + + + rlcao + semi + LDA (Ceperly-Alder) + pot + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-N + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/N-O.skf b/skfiles/N-O.skf new file mode 100644 index 0000000..daa72b7 --- /dev/null +++ b/skfiles/N-O.skf @@ -0,0 +1,488 @@ +0.05 400 +0.0 1.255730 -2.014078 2.669319 -1.285933 0.319456 0.0 0.0 0.0 2.62 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.94659526 -1.96130114 0.0 -0.30017669 -1.45069789 5*0.0 0.67162196 0.87826836 0.0 -0.16822911 0.86184701 +5*0.0 -0.75328860 -1.86016556 0.0 -0.18112807 -1.38151928 5*0.0 0.61752014 0.85703383 0.0 -0.19226859 0.84709728 +5*0.0 -0.57424949 -1.76036275 0.0 -0.06333987 -1.33309347 5*0.0 0.56232641 0.83478005 0.0 -0.21647291 0.83268769 +5*0.0 -0.41038639 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-39364.93076936209 + + + N-O.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:56:04 CEST 2009 + N + O + e6a850b76767c348af2931ffe452f725 + $Id: N-O.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/N-O.skf $ + + + N + f2e8f328cfec2021e6d397d6d3deb423 + trunk/skful/matsci + + + O + ede75687f5fea0e6a46bc4d53cceec6f + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-O + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-P + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 3s 3p 3d + 14.00000 4.58258 1.50000 0.49099 + 2 + 2 + 2 + 4.200 4.200 2.100 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-Si + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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0.01806290 0.07981648 -0.03729265 +3*0.0 -0.02072252 0.00525741 -0.06049444 0.01132943 -0.01824836 -0.06959425 0.03540503 3*0.0 0.02456546 -0.00548537 0.08912093 -0.01458741 0.01691527 0.07577576 -0.03525898 +3*0.0 -0.01966464 0.00491063 -0.05832020 0.01071966 -0.01717805 -0.06636001 0.03358767 3*0.0 0.02316997 -0.00508178 0.08531082 -0.01370987 0.01583063 0.07190010 -0.03332168 +3*0.0 -0.01865315 0.00458509 -0.05619032 0.01013871 -0.01616336 -0.06324594 0.03185075 3*0.0 0.02184022 -0.00470526 0.08160797 -0.01287944 0.01480616 0.06818541 -0.03147730 +3*0.0 -0.01768642 0.00427958 -0.05410606 0.00958546 -0.01520179 -0.06024943 0.03019158 3*0.0 0.02057402 -0.00435418 0.07801342 -0.01209401 0.01383913 0.06462754 -0.02972241 +3*0.0 -0.01676286 0.00399296 -0.05206849 0.00905884 -0.01429096 -0.05736781 0.02860751 3*0.0 0.01936922 -0.00402697 0.07452785 -0.01135153 0.01292687 0.06122223 -0.02805365 +3*0.0 -0.01588092 0.00372415 -0.05007852 0.00855777 -0.01342856 -0.05459835 0.02709591 3*0.0 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+ + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 4s 4p 3d + 22.00000 8.98764 3.67171 1.50000 + 2 + 2 + 2 + 5.000 5.000 5.000 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-Ti + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Na-Al.skf b/skfiles/Na-Al.skf new file mode 100644 index 0000000..30852fe --- /dev/null +++ b/skfiles/Na-Al.skf @@ -0,0 +1,525 @@ +0.05 400 +0.0 0.053928 -0.049495 0.022280 -0.004452 0.000365 0.0 0.0 0.0 6.77 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.13103238 -0.51822191 0.0 -0.02646414 -0.49779603 5*0.0 0.81197899 0.91534797 0.0 0.06009918 0.86875944 +5*0.0 0.18191532 -0.45672885 0.0 -0.05427210 -0.48960087 5*0.0 0.78801160 0.90486051 0.0 0.06676187 0.86129266 +5*0.0 0.21363779 -0.40206475 0.0 -0.07326834 -0.47972570 5*0.0 0.76423940 0.89413073 0.0 0.07308801 0.85339559 +5*0.0 0.22939738 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99eb51179833eb5c66b3d6bbddf11e39 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p + 11.00000 4.06202 1.50000 0.55391 + 2 + 2 + 2 + 5.800 5.800 5.800 + + + 3s 3p 3d + 13.00000 4.41588 1.50000 0.50952 + 2 + 2 + 2 + 4.800 4.800 4.800 + + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Na-AlH2 + + + Electronic structure and Geometry + + + + + + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Na-Cu.skf b/skfiles/Na-Cu.skf new file mode 100644 index 0000000..1182a55 --- /dev/null +++ b/skfiles/Na-Cu.skf @@ -0,0 +1,522 @@ +0.05 400 +0.0 0.066126 -0.037958 0.017258 0.000000 0.000000 0.0 0.0 0.0 5.83 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +3*0.0 0.43664157 1.69126425 -0.13818871 1.05198022 -0.23708930 0.69249692 0.40992368 3*0.0 -0.06836149 -0.13953205 0.15115505 0.02511320 -0.03210019 -0.15707039 -0.90405436 +3*0.0 0.22867843 1.58964097 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0.00373249 -0.05021651 +3*0.0 0.00722219 -0.00139840 0.00026144 0.00039750 -0.00735905 -0.00888169 0.02246908 3*0.0 -0.01015099 0.00134800 -0.00007302 -0.00014812 0.01273067 0.00353545 -0.04815970 +3*0.0 0.00686576 -0.00130398 0.00004753 0.00039580 -0.00707342 -0.00840045 0.02162757 3*0.0 -0.00951195 0.00122041 0.00000661 -0.00014731 0.01219803 0.00334834 -0.04617555 +3*0.0 0.00652325 -0.00121503 -0.00014403 0.00039272 -0.00679684 -0.00794398 0.02081218 3*0.0 -0.00890448 0.00110203 0.00007774 -0.00014600 0.01168337 0.00317070 -0.04426218 +3*0.0 0.00619431 -0.00113128 -0.00031497 0.00038845 -0.00652915 -0.00751110 0.02002241 3*0.0 -0.00832746 0.00099230 0.00014103 -0.00014425 0.01118634 0.00300208 -0.04241769 +3*0.0 0.00587858 -0.00105248 -0.00046686 0.00038314 -0.00627017 -0.00710068 0.01925772 3*0.0 -0.00777977 0.00089069 0.00019709 -0.00014211 0.01070660 0.00284207 -0.04064021 +3*0.0 0.00557569 -0.00097835 -0.00060119 0.00037693 -0.00601972 -0.00671164 0.01851759 3*0.0 -0.00726033 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svn+ssh://svn/slako/tags/skful/matsci-0-3/Na-Cu.skf $ + + + Na + 58d21477210d04e5e3835ebd6bc00e4a + trunk/skful/matsci + + + Cu + 7efe984a55be22de9e7d09728e89e9c5 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p + 11.00000 4.06202 1.50000 0.55391 + 2 + 2 + 2 + 5.800 5.800 5.800 + + + 4s 4p 3d + 29.00000 10.80511 4.02587 1.50000 + 2 + 2 + 2 + 5.200 5.200 5.200 + + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Na-Cu + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Na-H.skf b/skfiles/Na-H.skf new file mode 100644 index 0000000..665f04f --- /dev/null +++ b/skfiles/Na-H.skf @@ -0,0 +1,522 @@ +0.05 400 +0.0 0.035233 -0.023509 0.016211 -0.005693 0.000723 0.0 0.0 0.0 5.81 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +9*0.0 -0.12447361 9*0.0 -0.11159427 +9*0.0 -0.11231390 9*0.0 -0.11949936 +9*0.0 -0.09855473 9*0.0 -0.12793003 +9*0.0 -0.08363469 9*0.0 -0.13681238 +9*0.0 -0.06794185 9*0.0 -0.14606947 +9*0.0 -0.05181112 9*0.0 -0.15562292 +9*0.0 -0.03552539 9*0.0 -0.16539421 +9*0.0 -0.01931906 9*0.0 -0.17530587 +9*0.0 -0.00338282 9*0.0 -0.18528248 +9*0.0 0.01213111 9*0.0 -0.19525149 +9*0.0 0.02710374 9*0.0 -0.20514388 +9*0.0 0.04144435 9*0.0 -0.21489467 +9*0.0 0.05508611 9*0.0 -0.22444329 +9*0.0 0.06798215 9*0.0 -0.23373386 +9*0.0 0.08010223 9*0.0 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10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Na-H.skf $ + + + Na + 58d21477210d04e5e3835ebd6bc00e4a + trunk/skful/matsci + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p + 11.00000 4.06202 1.50000 0.55391 + 2 + 2 + 2 + 5.800 5.800 5.800 + + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Na-H + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Na-Na.skf b/skfiles/Na-Na.skf new file mode 100644 index 0000000..eda2b90 --- /dev/null +++ b/skfiles/Na-Na.skf @@ -0,0 +1,417 @@ +0.1 200 +0.0000 0.197063 -0.100720 0.0 0.0 0.3395 0.4721 0.0 0.0 1.0 T 0 0.00000 0.00000 +22.98977 0.0012 0.00005 -0.000045 0.000000 0.0000045 0.0 0.00000000 -0.00000000 9.0 10.0 9*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.04491723 -0.63200278 0.0 -0.01077480 -0.37943074 5*0.0 0.85193035 0.94593812 0.0 0.06321704 0.96730036 +5*0.0 0.25570913 -0.47383457 0.0 -0.10684974 -0.35988059 5*0.0 0.79154424 0.92112650 0.0 0.07979635 0.95403002 +5*0.0 0.37133277 -0.34141065 0.0 -0.16639791 -0.34775292 5*0.0 0.73103280 0.89446926 0.0 0.09424263 0.93914333 +5*0.0 0.41222965 -0.23591989 0.0 -0.19138548 -0.33260897 5*0.0 0.67267564 0.86691854 0.0 0.10602718 0.92261434 +5*0.0 0.40158376 -0.15514324 0.0 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+ 11.00000000 4.06202000 1.50000000 + 2.65536760e+02 -6.14536050e+02 3.59999290e+02 + 1.01787220e+03 1.77699170e+02 -2.67399670e+02 + 1.75038190e+03 -1.38930070e+03 5.62820250e+01 +Density in Slaters #Next line: Z, nExponent, nCoeff #following lines as i=(1:nCoeff): coeff[1:nExponent,iCoeff] + 11 4 4 + 22.00000000 8.98764000 3.67171000 1.50000000 + 1.01630280e+04 -2.04776740e+02 3.62850270e+02 3.68150150e+01 +-7.45425820e+02 -3.35141930e+03 -4.75171360e+02 -1.42488750e+01 + 3.38531070e+04 7.03238490e+03 2.61043320e+02 1.90132270e+00 +-7.80716030e+04 -1.95548980e+03 -1.66137680e+02 -8.68821880e-02 +Wave function in Slaters #Next line: Z, nExponent, nCoeff, lMax #following lines as bloks of (l=1:lMax+1): with block lines (i=1:nCoeff, l): with line entries of coeff[1:nExponent, iCoeff, l] + 11 3 3 1 + 11.00000000 4.06202000 1.50000000 +-1.28852770e+01 2.55703610e+01 -7.33867700e+00 +-6.21252980e+01 -4.44447900e+01 1.62452500e+00 +-1.42839040e+02 6.23585620e+01 2.33417510e+00 + 3.21316410e+01 -2.59359780e+01 9.05755120e+00 + 9.74688470e+01 4.78312440e+01 -5.49709170e+00 + 4.02742710e+02 -6.69602670e+01 1.21395090e-01 + + + Na-Na.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:58:43 CEST 2009 + Na + 58d21477210d04e5e3835ebd6bc00e4a + $Id: Na-Na.skf 3596 2011-03-01 15:48:55Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Na-Na.skf $ + + + Na + Si + 0ede08ae50c688233e30283c4617050c + trunk/skful/matsci + + + Si + Na + 20c36407b90fb59907c954ce378b3622 + trunk/skful/matsci + + + Na + O + 864b6e5b1d3ed2fd431a997a76153f36 + trunk/skful/matsci + + + O + Na + 13eb986f80cf6a6f63529f5de36c84fa + trunk/skful/matsci + + + Na + H + 8de1232eac6bf3dbb87e549a92185ab6 + trunk/skful/matsci + + + H + Na + 9b175f350ace709fb8be2e98beb3dbd5 + trunk/skful/matsci + + + Na + Cu + 046235ae8ee46065ac6144e26b2f2660 + trunk/skful/matsci + + + Cu + Na + 63600a866c1044cb1c4cf6823cfdfaa1 + trunk/skful/matsci + + + Na + Al + 55309126c6cc2ca05450706a19681064 + trunk/skful/matsci + + + Al + Na + ab0f0493fdf15cb03c199433377c669b + trunk/skful/matsci + + + + + rlcao + semi + LDA (Ceperly-Alder) + pot + + 3s 3p + 11.00000 4.06202 1.50000 0.55391 + 2 + 2 + 2 + 5.800 5.800 5.800 + + + + spline + yes + exp.: liquid Na + exp.: liquid Na + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Na-O.skf b/skfiles/Na-O.skf new file mode 100644 index 0000000..d4866d3 --- /dev/null +++ b/skfiles/Na-O.skf @@ -0,0 +1,510 @@ +0.05 400 +0.0 0.094046 -0.133171 0.102225 -0.034061 0.006166 0.0 0.0 0.0 4.68 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.30324439 -0.59131985 0.0 -0.36761878 -0.11568743 5*0.0 -0.40253945 -0.31881923 0.0 0.15316292 0.26428655 +5*0.0 0.42276616 -0.50438736 0.0 -0.41832888 -0.11950184 5*0.0 -0.41812150 -0.32715235 0.0 0.16443577 0.26873526 +5*0.0 0.51960521 -0.42293627 0.0 -0.45869688 -0.11901854 5*0.0 -0.43167756 -0.33531324 0.0 0.17420925 0.27314409 +5*0.0 0.59517971 -0.34739567 0.0 -0.48884958 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structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. 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-0.01248282 -0.03637924 0.02146333 +3*0.0 -0.00766726 0.00094326 -0.01632705 0.00151649 0.00795090 0.01931312 -0.01399554 3*0.0 0.00421632 -0.00057906 0.01699387 -0.00032099 -0.01192119 -0.03470008 0.02041125 +3*0.0 -0.00714619 0.00085208 -0.01547463 0.00140116 0.00759423 0.01853865 -0.01336112 3*0.0 0.00376674 -0.00052947 0.01560920 -0.00021095 -0.01138533 -0.03308585 0.01940534 +3*0.0 -0.00665097 0.00076789 -0.01465583 0.00129285 0.00725076 0.01778960 -0.01275243 3*0.0 0.00335455 -0.00048545 0.01430385 -0.00011121 -0.01087428 -0.03153477 0.01844390 +3*0.0 -0.00618091 0.00069026 -0.01386988 0.00119120 0.00692023 0.01706547 -0.01216860 3*0.0 0.00297748 -0.00044647 0.01307450 -0.00002105 -0.01038710 -0.03004502 0.01752527 +3*0.0 -0.00573528 0.00061879 -0.01311599 0.00109586 0.00660237 0.01636570 -0.01160877 3*0.0 0.00263333 -0.00041205 0.01191787 0.00006019 -0.00992285 -0.02861483 0.01664784 +3*0.0 -0.00531332 0.00055309 -0.01239336 0.00100652 0.00629689 0.01568977 -0.01107213 3*0.0 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Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/O-Al.skf b/skfiles/O-Al.skf new file mode 100644 index 0000000..e8ff944 --- /dev/null +++ b/skfiles/O-Al.skf @@ -0,0 +1,518 @@ +0.05 400 +0.0 0.519878 -1.078496 1.479473 -0.933614 0.250741 0.0 0.0 0.0 3.66 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +3*0.0 0.35607062 0.39112172 0.58837631 -0.13239008 0.01511613 -0.63581783 -0.51215215 3*0.0 -0.27816874 -0.25937820 -0.48272587 -0.44434685 0.04751904 0.25801949 0.49249188 +3*0.0 0.36111233 0.41208477 0.66461024 -0.06323205 0.00019530 -0.56370880 -0.49021646 3*0.0 -0.29711636 -0.28111703 -0.48645526 -0.44802093 0.05781236 0.27477971 0.49241245 +3*0.0 0.36215695 0.42998666 0.71949796 -0.00015010 -0.01740044 -0.50274034 -0.46834905 3*0.0 -0.31400578 -0.30181954 -0.48803686 -0.45130518 0.06901874 0.29090038 0.49221586 +3*0.0 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2 + 2 + 4.800 4.800 4.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + O-Al + + + Electronic structure and Geometry + + + + Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. and + Seifert, G. andquot;Structural and electronic properties of bulk + gibbsite and gibbsite, surfacesandquot;, Zeitschrift fuer + anorganische und allgemeine Chemie, 631, 2005, 1267-1271; + http://dx.doi.org/10.1002/zaac.200500051 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., + Duarte, H. A. and Seifert, G., andquot;Imogolite Nanotubes: + Stability, electronic and mechanical propertiesandquot;, Nano, + 2007, 1, 362-368; + http://dx.doi.org/10.1021/nn700184k + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/O-B.skf b/skfiles/O-B.skf new file mode 100644 index 0000000..9b218e5 --- /dev/null +++ b/skfiles/O-B.skf @@ -0,0 +1,513 @@ +0.05 400 +0.0 0.17412706 0.02289275 0.30728683 -0.07907236 0.02286041 0.00000000 0.00000000 0.00000000 3.01429904 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.83580103 1.38018664 0.0 -0.28488493 -0.91121195 5*0.0 -0.70038012 -0.85603862 0.0 0.29386611 0.77451027 +5*0.0 0.72094454 1.32544336 0.0 -0.35399906 -0.85701771 5*0.0 -0.65757104 -0.83995609 0.0 0.32198326 0.76438298 +5*0.0 0.61097208 1.27044895 0.0 -0.42084616 -0.81903949 5*0.0 -0.61311491 -0.82291496 0.0 0.34919544 0.75462024 +5*0.0 0.50674525 1.21567227 0.0 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0.001005585377227615 -0.02702701510612692 -0.1983565990791531 10.65037005281644 -74.82279291867404 + + + O-B.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:23 CEST 2009 + O + B + 67a11d3e5faf84ae55bbb46ca1cd0a2b + $Id: O-B.skf 3453 2010-04-07 14:51:33Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/O-B.skf $ + + + O + ede75687f5fea0e6a46bc4d53cceec6f + trunk/skful/matsci + + + B + 6417a440da86eae39a05670667148eca + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 2s 2p + 5.00000 2.50000 1.25000 0.62500 + 2 + 2 + 2 + 2.800 2.800 2.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + B-O + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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+ + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/O-Cu.skf b/skfiles/O-Cu.skf new file mode 100644 index 0000000..d12606e --- /dev/null +++ b/skfiles/O-Cu.skf @@ -0,0 +1,503 @@ +0.05 400 +0.0 0.244377 -0.279329 0.223653 -0.057480 0.017277 0.0 0.0 0.0 3.96 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +3*0.0 1.16788141 2.36299786 0.15748093 -0.26367767 1.62530264 -0.46325522 0.39614549 3*0.0 -0.36299178 -0.41298807 -0.38574789 -0.34234162 -0.05197719 0.21090627 -0.43426710 +3*0.0 0.96323345 2.31595613 0.27300277 -0.22004574 1.41911385 -0.45379738 0.40992924 3*0.0 -0.36183145 -0.43257919 -0.39539584 -0.34673283 -0.04287066 0.22808897 -0.43754292 +3*0.0 0.76320571 2.24745364 0.37448073 -0.17462281 1.19799480 -0.43026891 0.40884178 3*0.0 -0.35569181 -0.44836892 -0.40397589 -0.35115426 -0.03083144 0.24426258 -0.44021882 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0.00014413 -0.00836259 0.00089273 -0.00060160 -0.00722970 0.00263910 3*0.0 0.00078280 -0.00009150 0.00884768 -0.00090783 0.00034160 0.00586797 -0.00210836 +3*0.0 -0.00095833 0.00013176 -0.00790016 0.00083298 -0.00055002 -0.00677543 0.00246775 3*0.0 0.00071629 -0.00008230 0.00831018 -0.00084502 0.00030638 0.00547881 -0.00197067 +3*0.0 -0.00088956 0.00012037 -0.00746031 0.00077698 -0.00050227 -0.00634727 0.00230705 3*0.0 0.00065477 -0.00007395 0.00780279 -0.00078647 0.00027414 0.00511360 -0.00184183 +3*0.0 -0.00082521 0.00010988 -0.00704214 0.00072452 -0.00045811 -0.00594388 0.00215638 3*0.0 0.00059792 -0.00006638 0.00732405 -0.00073191 0.00024467 0.00477102 -0.00172129 +3*0.0 -0.00076503 0.00010023 -0.00664476 0.00067539 -0.00041730 -0.00556397 0.00201514 3*0.0 0.00054543 -0.00005952 0.00687253 -0.00068108 0.00021775 0.00444978 -0.00160855 +3*0.0 -0.00070879 0.00009135 -0.00626731 0.00062939 -0.00037961 -0.00520632 0.00188278 3*0.0 0.00049700 -0.00005332 0.00644689 -0.00063373 0.00019320 0.00414867 -0.00150312 +3*0.0 -0.00065625 0.00008319 -0.00590896 0.00058634 -0.00034483 -0.00486973 0.00175877 3*0.0 0.00045235 -0.00004771 0.00604582 -0.00058964 0.00017083 0.00386655 -0.00140455 +3*0.0 -0.00060719 0.00007570 -0.00556889 0.00054606 -0.00031276 -0.00455310 0.00164262 3*0.0 0.00041123 -0.00004265 0.00566805 -0.00054859 0.00015048 0.00360230 -0.00131239 +3*0.0 -0.00056141 0.00006882 -0.00524631 0.00050839 -0.00028321 -0.00425536 0.00153385 3*0.0 0.00037339 -0.00003808 0.00531239 -0.00051039 0.00013200 0.00335491 -0.00122625 +3*0.0 -0.00051872 0.00006250 -0.00494047 0.00047317 -0.00025600 -0.00397548 0.00143202 3*0.0 0.00033860 -0.00003396 0.00497768 -0.00047483 0.00011522 0.00312338 -0.00114575 +3*0.0 -0.00047892 0.00005671 -0.00465062 0.00044025 -0.00023097 -0.00371250 0.00133671 3*0.0 0.00030665 -0.00003026 0.00466283 -0.00044174 0.00010003 0.00290677 -0.00107053 +3*0.0 -0.00044184 0.00005141 -0.00437604 0.00040949 -0.00020797 -0.00346550 0.00124753 3*0.0 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5.200 + + + + spline + yes + code: deMon2k 2.3.1 - basis: o (DZVP) Cu (RECP|SD) auxis: (GEN-A2*) + Cu_4(OH)_4; Cu_2(acetat)_4(H_2O)2 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/O-H.skf b/skfiles/O-H.skf new file mode 100644 index 0000000..2d8d699 --- /dev/null +++ b/skfiles/O-H.skf @@ -0,0 +1,545 @@ +0.05 400 +0.0 0.172973 -0.279838 0.275061 -0.106807 -0.004823 0.019891 -0.003258 0.0 3.05 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +9*0.0 1.17514389 9*0.0 -0.84677228 +9*0.0 1.17220902 9*0.0 -0.83537534 +9*0.0 1.16387510 9*0.0 -0.82275918 +9*0.0 1.15071983 9*0.0 -0.80896658 +9*0.0 1.13333500 9*0.0 -0.79405345 +9*0.0 1.11230144 9*0.0 -0.77808684 +9*0.0 1.08817288 9*0.0 -0.76114297 +9*0.0 1.06146626 9*0.0 -0.74330527 +9*0.0 1.03265650 9*0.0 -0.72466263 +9*0.0 1.00217445 9*0.0 -0.70530766 +9*0.0 0.97040695 9*0.0 -0.68533514 +9*0.0 0.93769831 9*0.0 -0.66484067 +9*0.0 0.90435264 9*0.0 -0.64391941 +9*0.0 0.87063668 9*0.0 -0.62266501 +9*0.0 0.83678282 9*0.0 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17:55:00 CEST 2009 + O + H + 264a1071f4ddf640da6d1b7b8dc128a6 + $Id: O-H.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/O-H.skf $ + + + O + ede75687f5fea0e6a46bc4d53cceec6f + trunk/skful/matsci + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + OH_2 + + + Electronic structure and Geometry + + + + Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. and + Seifert, G. andquot;Structural and electronic properties of bulk + gibbsite and gibbsite, surfacesandquot;, Zeitschrift fuer + anorganische und allgemeine Chemie, 631, 2005, 1267-1271; + http://dx.doi.org/10.1002/zaac.200500051 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., + Duarte, H. A. and Seifert, G., andquot;Imogolite Nanotubes: + Stability, electronic and mechanical propertiesandquot;, Nano, + 2007, 1, 362-368; + http://dx.doi.org/10.1021/nn700184k + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/O-N.skf b/skfiles/O-N.skf new file mode 100644 index 0000000..5052fb2 --- /dev/null +++ b/skfiles/O-N.skf @@ -0,0 +1,488 @@ +0.05 400 +0.0 1.255730 -2.014078 2.669319 -1.285933 0.319456 0.0 0.0 0.0 2.62 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.94659526 -1.96130114 0.0 0.13136858 -1.45069789 5*0.0 0.67162196 0.87826836 0.0 -0.25736460 0.86184701 +5*0.0 -0.75328860 -1.86016556 0.0 0.24611426 -1.38151928 5*0.0 0.61752014 0.85703383 0.0 -0.28527819 0.84709728 +5*0.0 -0.57424949 -1.76036275 0.0 0.35590057 -1.33309347 5*0.0 0.56232641 0.83478005 0.0 -0.31246224 0.83268769 +5*0.0 -0.41038639 -1.66272195 0.0 0.45826718 -1.29957601 5*0.0 0.50663981 0.81168164 0.0 -0.33862984 0.81853488 +5*0.0 -0.26201001 -1.56787807 0.0 0.55159658 -1.27621694 5*0.0 0.45099885 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O-N.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/O-N.skf $ + + + O + ede75687f5fea0e6a46bc4d53cceec6f + trunk/skful/matsci + + + N + f2e8f328cfec2021e6d397d6d3deb423 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-O + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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5.800 5.800 + + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + O-Na_2 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/O-O.skf b/skfiles/O-O.skf new file mode 100644 index 0000000..e5c3b6a --- /dev/null +++ b/skfiles/O-O.skf @@ -0,0 +1,650 @@ +0.05 400 +0.0000 -0.3332 -0.8672 0.0541 0.4954 0.4954 0.4954 0.00 4.00 2.00 T 1 0.467495 0.523305 +16.01 0.175807 -0.360851 0.462114 -0.233210 0.054313 0.0 0.0 0.0 3.45 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.93901656 -2.20879239 0.0 0.01906042 -1.66239513 5*0.0 0.64311006 0.87026183 0.0 -0.23338048 0.86349989 +5*0.0 -0.70989278 -2.08279260 0.0 0.16244504 -1.59466080 5*0.0 0.58509323 0.84698225 0.0 -0.26115509 0.84792085 +5*0.0 -0.50126087 -1.95954592 0.0 0.29829411 -1.54825468 5*0.0 0.52641440 0.82271542 0.0 -0.28830765 0.83266053 +5*0.0 -0.31368760 -1.84002062 0.0 0.42353330 -1.51617466 5*0.0 0.46773341 0.79766414 0.0 -0.31448282 0.81759814 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0.04413812715391649 +3.3 3.4 0.002954639862140577 -0.03448266735874808 0.05815208357791121 0.3093333459707222 +3.4 3.5 0.0003972273080156022 -0.01357225026404414 0.150952087369128 -0.5495231553024678 +3.5 3.55 0 0.0001324725507074157 -0.01390485922161253 0.5163574315989545 -8.207587820660448 47.65204943334098 +Potential in Slaters #Next line: Z, nExponent, nCoeff #following lines as i=[1:nCoeff]: coeff[1:nExponent,iCoeff] + 8 3 3 + 8.00000000 3.46410000 1.50000000 +-5.26783360e+01 1.45594300e+02 -8.49159680e+01 +-1.22542720e+02 1.14048280e+01 4.95240540e+01 +-1.29364550e+02 1.84505920e+02 -4.76056380e+00 +Density in Slaters #Next line: Z, nExponent, nCoeff #following lines as i=(1:nCoeff): coeff[1:nExponent,iCoeff] + 8 4 4 + 16.00000000 7.26848000 3.30193000 1.50000000 + 3.55845220e+03 5.09580120e+02 -1.60215550e+02 5.35783100e+00 +-2.30290390e+03 -9.66303390e+02 3.28683720e+02 -2.31823480e+00 + 6.04141410e+03 1.98791110e+03 -9.80996340e+01 3.37619050e-01 +-1.73649350e+04 8.77488410e+02 -2.11267070e+00 -1.64658440e-02 +Wave function in Slaters #Next line: Z, nExponent, nCoeff, lMax #following lines as bloks of (l=1:lMax+1): with block lines (i=1:nCoeff, l): with line entries of coeff[1:nExponent, iCoeff, l] + 8 3 3 1 + 8.00000000 3.46410000 1.50000000 +-5.56146420e+00 -1.76191090e+01 1.27139270e+01 +-4.80073140e-01 3.21660050e+00 -4.78406430e+00 +-1.14439060e+01 -1.43658890e+01 4.55861220e-01 +-3.80930010e+00 1.57616370e+01 4.28223520e+00 +-1.57552870e+01 -1.33729380e+01 -1.53498880e+00 +-3.61678120e+01 5.66419310e+00 1.37601370e-01 + + + O-O.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:56:23 CEST 2009 + O + ede75687f5fea0e6a46bc4d53cceec6f + $Id: O-O.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/O-O.skf $ + + + O + Ti + 13eb6882645980d24d8f4fde74ad028c + trunk/skful/matsci + + + Ti + O + a184409495d07ea79d4a9e8e59889cff + trunk/skful/matsci + + + O + Si + 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trunk/skful/matsci + + + B + O + 05003cda45edef234d976e110bade44d + trunk/skful/matsci + + + O + Al + f2ea7b5ba313e3761c70e801f24496f2 + trunk/skful/matsci + + + Al + O + 75bf9bd7dd93724a79d4ba620431f1d9 + trunk/skful/matsci + + + + + rlcao + semi + LDA (Ceperly-Alder) + pot + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + O_2 + + + Electronic structure and Geometry + + + + Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. and + Seifert, G. andquot;Structural and electronic properties of bulk + gibbsite and gibbsite, surfacesandquot;, Zeitschrift fuer + anorganische und allgemeine Chemie, 631, 2005, 1267-1271; + http://dx.doi.org/10.1002/zaac.200500051 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., + Duarte, H. A. and Seifert, G., andquot;Imogolite Nanotubes: + Stability, electronic and mechanical propertiesandquot;, Nano, + 2007, 1, 362-368; + http://dx.doi.org/10.1021/nn700184k + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/O-P.skf b/skfiles/O-P.skf new file mode 100644 index 0000000..3833e41 --- /dev/null +++ b/skfiles/O-P.skf @@ -0,0 +1,565 @@ +0.05 400 +0.00, 0.082898 -0.135587 0.132616 -0.057394 0.010391 0.0 0.0 0.0, 4.90, 10*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +3*0.0 -0.55449727 -0.65182922 1.03701087 0.29902689 -0.09742543 -0.84977058 -0.97294578 3*0.0 0.34532245 0.33025650 -0.62239792 -0.62542325 -0.04790740 0.31790738 0.66091921 +3*0.0 -0.54903877 -0.67955394 1.07546478 0.36808859 -0.07621750 -0.75928548 -0.91328176 3*0.0 0.36525366 0.35621856 -0.61261471 -0.62472768 -0.05919935 0.33746500 0.65494560 +3*0.0 -0.53653042 -0.70134580 1.08629242 0.42766550 -0.05007398 -0.68693687 -0.86106220 3*0.0 0.38197939 0.38049911 -0.59963698 -0.62319967 -0.07163515 0.35615079 0.64888189 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+4.94999999999999 5 0 0.0003422881433268013 -0.01026864429980207 -0.205372885996002 9.584068013144918 -82.14915439836923 + + + O-P.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:56:34 CEST 2009 + O + P + 1b18fa5b2f57aadc96bdfb857610a715 + $Id: O-P.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/O-P.skf $ + + + O + ede75687f5fea0e6a46bc4d53cceec6f + trunk/skful/matsci + + + P + 9d153f51b671a3272d720d9c04498978 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + [PO4]3- (tech. plus 3 coutercharge) + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/O-Si.skf b/skfiles/O-Si.skf new file mode 100644 index 0000000..3d0ab37 --- /dev/null +++ b/skfiles/O-Si.skf @@ -0,0 +1,499 @@ +0.05 400 +0.0 0.461392 -1.008541 1.406719 -0.873905 0.228157 0.0 0.0 0.0 3.740000 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +3*0.0 -0.67216390 -0.81171981 -0.81525479 -0.06909528 -0.15759418 0.75606145 -0.74065017 3*0.0 0.39691871 0.38786810 0.56363110 0.54490121 -0.04434337 -0.29440582 0.58625363 +3*0.0 -0.65815085 -0.84279385 -0.87644603 -0.13990796 -0.13390795 0.67444257 -0.70083644 3*0.0 0.41606037 0.41667122 0.56076631 0.54649393 -0.05558936 -0.31302162 0.58327498 +3*0.0 -0.63503629 -0.86598727 -0.91282922 -0.20296422 -0.10353630 0.60721420 -0.66439402 3*0.0 0.43077008 0.44311637 0.55517648 0.54746961 -0.06810755 -0.33084449 0.58017179 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0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 3s 3p 3d + 14.00000 4.58258 1.50000 0.49099 + 2 + 2 + 2 + 4.200 4.200 2.100 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3Si-O-SiH3, H3Si-OH + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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O-Ti.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:56:47 CEST 2009 + O + Ti + 13eb6882645980d24d8f4fde74ad028c + $Id: O-Ti.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/O-Ti.skf $ + + + O + ede75687f5fea0e6a46bc4d53cceec6f + trunk/skful/matsci + + + Ti + 196124415bbdb3370a72e504690d0dcf + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + + 4s 4p 3d + 22.00000 8.98764 3.67171 1.50000 + 2 + 2 + 2 + 5.000 5.000 5.000 + + ang + + + spline + yes + Full potential Local Orbital (FPLO5code) PW91 optBasis + alpha-TiO rutile + + + Electronic structure and Geometry + + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/P-Al.skf b/skfiles/P-Al.skf new file mode 100644 index 0000000..bef05b9 --- /dev/null +++ b/skfiles/P-Al.skf @@ -0,0 +1,547 @@ +0.05 400 +0.00, 0.02836 -0.03580 0.022048 -0.006341 0.000724 0.0 0.0 0.0, 7.18, 10*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 + 0.18131087 0.19066352 0.25198990 -0.08086102 -0.01027829 -0.01425513 -0.72101258 0.07987269 -0.56493430 -0.95450861 -0.83488941 -0.85545331 -0.92498618 0.26325914 0.23159020 0.78420441 0.87745857 0.00094575 0.24965084 0.86670677 + 0.16657385 0.17551109 0.24572704 -0.10264665 -0.02380008 0.01122833 -0.65543076 0.09387290 -0.57499225 -0.92306583 -0.81057654 -0.83457524 -0.91772804 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(johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:59:22 CEST 2009 + P + Al + 92fb73d99a73570c1b3ac27a7b8dc1a1 + $Id: P-Al.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/P-Al.skf $ + + + P + 9d153f51b671a3272d720d9c04498978 + trunk/skful/matsci + + + Al + 99eb51179833eb5c66b3d6bbddf11e39 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + + 3s 3p 3d + 13.00000 4.41588 1.50000 0.50952 + 2 + 2 + 2 + 4.800 4.800 4.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + P-Al + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/P-C.skf b/skfiles/P-C.skf new file mode 100644 index 0000000..21d0d61 --- /dev/null +++ b/skfiles/P-C.skf @@ -0,0 +1,567 @@ +0.05 400 +0.00, 0.102770 -0.157869 0.120159 -0.042420 0.006671 0.0 0.0 0.0, 5.00, 10*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.77888618 0.42135800 0.0 -0.52240188 -1.06336777 5*0.0 -0.72031771 -0.75635091 0.0 0.01405011 0.81957764 +5*0.0 0.79847614 0.45486847 0.0 -0.52789278 -0.98773558 5*0.0 -0.70478447 -0.75238840 0.0 0.00826551 0.80790746 +5*0.0 0.80332643 0.48380132 0.0 -0.52065970 -0.91649566 5*0.0 -0.68670785 -0.74768580 0.0 0.00082373 0.79592165 +5*0.0 0.79511803 0.50814245 0.0 -0.50236459 -0.85204320 5*0.0 -0.66612889 -0.74221950 0.0 -0.00821077 0.78381701 +5*0.0 0.77565860 0.52800725 0.0 -0.47479044 -0.79556529 5*0.0 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(johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:41 CEST 2009 + P + C + 6e5efbfd515ce069f14a282ac57d3908 + $Id: P-C.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/P-C.skf $ + + + P + 9d153f51b671a3272d720d9c04498978 + trunk/skful/matsci + + + C + 02cd457f9f5ad6319330db4be95b966b + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + + 2s 2p + 6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3C-PH2 + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/P-H.skf b/skfiles/P-H.skf new file mode 100644 index 0000000..9ce26f4 --- /dev/null +++ b/skfiles/P-H.skf @@ -0,0 +1,520 @@ +0.05 400 +0.00, 0.052233 -0.053298 0.040261 -0.016591 0.003402 0.0 0.0 0.0, 4.46, 0.0, 10*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +9*0.0 0.22122556 9*0.0 -0.49619457 +9*0.0 0.25155052 9*0.0 -0.50061672 +9*0.0 0.28155320 9*0.0 -0.50493281 +9*0.0 0.31049214 9*0.0 -0.50902940 +9*0.0 0.33780724 9*0.0 -0.51279976 +9*0.0 0.36309365 9*0.0 -0.51614586 +9*0.0 0.38607615 9*0.0 -0.51897974 +9*0.0 0.40658570 9*0.0 -0.52122441 +9*0.0 0.42453868 9*0.0 -0.52281436 +9*0.0 0.43991899 9*0.0 -0.52369579 +9*0.0 0.45276295 9*0.0 -0.52382649 +9*0.0 0.46314666 9*0.0 -0.52317548 +9*0.0 0.47117559 9*0.0 -0.52172261 +9*0.0 0.47697603 9*0.0 -0.51945783 +9*0.0 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+ rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3P molecule + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/P-N.skf b/skfiles/P-N.skf new file mode 100644 index 0000000..16c417b --- /dev/null +++ b/skfiles/P-N.skf @@ -0,0 +1,500 @@ +0.05 400 +0.0 0.119549 -0.067148 0.094542 -0.009962 0.004827 0.0 0.0 0.0 3.88 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 0.90545262 0.37115445 0.0 -0.69700365 -1.03985633 5*0.0 -0.67107531 -0.69132953 0.0 0.05124265 0.74351920 +5*0.0 0.93506908 0.42124051 0.0 -0.70445915 -0.96967787 5*0.0 -0.65834605 -0.68893120 0.0 0.04724099 0.73449607 +5*0.0 0.94387517 0.46456184 0.0 -0.69448664 -0.90537619 5*0.0 -0.64276586 -0.68575302 0.0 0.04112397 0.72527409 +5*0.0 0.93458491 0.50118175 0.0 -0.66962319 -0.84933746 5*0.0 -0.62437152 -0.68175663 0.0 0.03298382 0.71602983 +5*0.0 0.91001569 0.53134426 0.0 -0.63252453 -0.80249888 5*0.0 -0.60326342 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Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + [PO4]3- (tech. plus 3 coutercharge) + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/P-P.skf b/skfiles/P-P.skf new file mode 100644 index 0000000..f2b9d32 --- /dev/null +++ b/skfiles/P-P.skf @@ -0,0 +1,626 @@ +0.05 400 +0.121262 -0.196441 -0.504057 0.0000000 0.282800 0.465400 0.570500 0.0 3.0 2.0 T 2 0.0 0.0 +30.973761, 0.053355 -0.042674 0.022510 -0.005937 0.001183 0.0 0.0 0.0, 5.81, 10*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 + -0.27595551 -0.29178126 -0.41151420 0.06676774 -0.07993488 -0.05818986 -0.95798039 -0.16800150 -0.48844928 -1.28613291 0.83806167 0.86357919 0.95335037 -0.25352938 -0.21915149 0.80475960 0.92181711 0.02195387 0.19369929 0.90320303 + -0.24883155 -0.26307546 -0.39932429 0.10495724 -0.05913296 -0.04279527 -0.87527420 -0.19785509 -0.49047795 -1.22749299 0.80759073 0.83702286 0.94399639 -0.27753709 -0.24105050 0.77952524 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5.6 0.004048051733005996 -0.02318877113367589 0.02519086687820982 0.01812270123699403 +5.6 5.7 0.001999205989657505 -0.01760691672092413 0.03062767724930801 0.04720748481983634 +5.7 5.8 0.0005919985748780029 -0.01006515672646739 0.04478992269525899 -0.02808907867636692 +5.8 5.9 5.293050507487458e-06 -0.001949844547706629 0.03636319909234894 -0.1739405866603141 +5.9 5.91 0 0.0001045776709537203 -0.01581897690574556 -1.528967185499717 362.0520604574287 -15554.32438037218 +Potential in Slaters #Next line: Z, nExponent, nCoeff #following lines as i=[1:nCoeff]: coeff[1:nExponent,iCoeff] + 15 3 3 + 15.00000000 4.74342000 1.50000000 + 3.98762970e+01 -9.92632530e+01 7.43869560e+01 + 2.32233870e+02 1.93869940e+01 -6.28424490e+01 + 6.84055370e+02 -3.98390450e+02 1.93243650e+01 +Density in Slaters #Next line: Z, nExponent, nCoeff #following lines as i=(1:nCoeff): coeff[1:nExponent,iCoeff] + 15 4 4 + 30.00000000 11.05209000 4.07163000 1.50000000 + 3.17773260e+04 -3.32320020e+03 -6.97520370e+02 3.14165850e+01 + 3.64187960e+04 3.10302460e+04 1.62927450e+03 -1.67633200e+01 + 4.16320990e+05 -1.77111140e+04 -1.73001870e+03 2.95641960e+00 + 1.83345400e+05 8.39219440e+04 6.58797240e+02 -1.71835330e-01 +Wave function in Slaters #Next line: Z, nExponent, nCoeff, lMax #following lines as bloks of (l=1:lMax+1): with block lines (i=1:nCoeff, l): with line entries of coeff[1:nExponent, iCoeff, l] + 15 3 3 2 + 15.00000000 4.74342000 1.50000000 + 1.18045110e+01 2.62567340e+00 -4.16973250e+00 + 3.61000580e+01 -1.81747930e+01 8.49336910e+00 + 1.01127410e+02 5.64452770e+00 -1.38902170e+00 +-1.61639750e+00 3.46718490e+01 -2.38038920e+00 + 4.80099180e+01 -3.95353810e+01 -1.35606430e+00 +-5.38133350e+02 3.81273490e+01 2.95542550e-01 +-6.04533640e+01 1.02450570e+01 -1.75192570e+00 + 4.52184480e+02 -3.54711890e+01 -1.79744160e-01 +-2.46789510e+03 2.04608200e+01 7.16653190e-02 + + + P-P.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 18:00:34 CEST 2009 + P + 9d153f51b671a3272d720d9c04498978 + $Id: P-P.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/P-P.skf $ + + + P + Ti + ba179b597d8a92e9894c26550db7afb3 + trunk/skful/matsci + + + Ti + P + 8bd3d7690b10ed17a84d27f5d4a3178e + trunk/skful/matsci + + + P + Si + 70dc4224d67941a6d50cfcade5f106d4 + trunk/skful/matsci + + + Si + P + da03e09f80d0c4d4498df1e8f36faa7c + trunk/skful/matsci + + + P + O + cb935bcf1346c02e261c6a9de1a34dc1 + trunk/skful/matsci + + + O + P + 1b18fa5b2f57aadc96bdfb857610a715 + trunk/skful/matsci + + + P + N + 12f9e1bfffdeed6b4924b2cc68e0a47e + trunk/skful/matsci + + + N + P + e93fdce979aa66a12e5f7e0d93438ea9 + trunk/skful/matsci + + + P + H + e6d5693a6034e5f7653c955ffaa8eeda + trunk/skful/matsci + + + H + P + 8fec74ee406f66b9beafafa41cdd6c0d + trunk/skful/matsci + + + P + C + 6e5efbfd515ce069f14a282ac57d3908 + trunk/skful/matsci + + + C + P + 35905f095aa9c166eac2e5793b48c11f + trunk/skful/matsci + + + P + Al + 92fb73d99a73570c1b3ac27a7b8dc1a1 + trunk/skful/matsci + + + Al + P + 69585a655b4b71a15afed6dcd6f6dc7b + trunk/skful/matsci + + + + + rlcao + semi + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + P-P dimer + + + Electronic structure and Geometry + + + + Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., + Seifert, G. and Duarte, H. A., andquot;Adsorption of phosphonic and + ethylphosphonic acid on aluminum oxide surfacesandquot;, Surface + Science, 2008, 602, 1347-1359 + http://dx.doi.org/10.1016/j.susc.2008.01.035 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/P-Si.skf b/skfiles/P-Si.skf new file mode 100644 index 0000000..beaf4c9 --- /dev/null +++ b/skfiles/P-Si.skf @@ -0,0 +1,512 @@ +0.05 400 +0.0 0.109108 -0.156167 0.153907 -0.066355 0.013341 0.0 0.0 0.0 5.03 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 + -0.32265943 -0.34132202 -0.49353936 0.04333997 -0.15063632 0.04059539 0.85373263 -0.23075836 0.54429115 -1.13651010 0.74924197 0.77839096 0.88436948 -0.21031464 -0.17748356 -0.80768829 -0.91557021 0.05114988 -0.22624293 0.89943041 + -0.28928095 -0.30536772 -0.47806519 0.09183825 -0.12628289 0.01798457 0.77859032 -0.27164300 0.55082888 -1.09110597 0.71416695 0.74742035 0.87334265 -0.23159163 -0.19614849 -0.78413264 -0.90469032 0.05912182 -0.24309823 0.88598441 + -0.25770073 -0.26989285 -0.46219082 0.13820188 -0.09912236 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+ + P + 9d153f51b671a3272d720d9c04498978 + trunk/skful/matsci + + + Si + 92777bb458f8d186be2b189a2cf3b88e + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + + 3s 3p 3d + 14.00000 4.58258 1.50000 0.49099 + 2 + 2 + 2 + 4.200 4.200 2.100 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3Si-PH2 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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(Ceperly-Alder) + pot + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + + 4s 4p 3d + 22.00000 8.98764 3.67171 1.50000 + 2 + 2 + 2 + 5.000 5.000 5.000 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Ti-P + + + Electronic structure and Geometry + + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Si-Al.skf b/skfiles/Si-Al.skf new file mode 100644 index 0000000..9068861 --- /dev/null +++ b/skfiles/Si-Al.skf @@ -0,0 +1,515 @@ +0.05 400 +0.0 0.093914 -0.124442 0.097621 -0.034945 0.005877 0.0 0.0 0.0 5.38 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 + 0.23309423 0.24467718 0.32395637 0.02706295 -0.03433608 0.02691328 0.68425893 0.06970523 -0.41348905 -0.88042350 -0.67748828 -0.69876119 -0.77297183 -0.24073825 -0.21028982 -0.82873591 -0.92220050 -0.00609388 0.21567322 0.91015711 + 0.21439311 0.22527180 0.31586792 0.04473972 -0.02556299 -0.00708179 0.62279670 0.08392207 -0.43203629 -0.85359027 -0.65216196 -0.67674164 -0.76523641 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0.03774449925844031 0.1628815184165498 +5.3 5.4 0.000541220885004323 -0.01168714357002688 0.08660895478340508 -0.2385960758356846 +5.4 5.48 0 -0.001523234888416388 0.01503013203269933 0.8644027566641374 -16.75517074117821 82.20932867756851 + + + Si-Al.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:59:15 CEST 2009 + Si + Al + 27a2b8296d4bb22319d2bda401dfcabf + $Id: Si-Al.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Si-Al.skf $ + + + Si + 92777bb458f8d186be2b189a2cf3b88e + trunk/skful/matsci + + + Al + 99eb51179833eb5c66b3d6bbddf11e39 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 14.00000 4.58258 1.50000 0.49099 + 2 + 2 + 2 + 4.200 4.200 2.100 + + + 3s 3p 3d + 13.00000 4.41588 1.50000 0.50952 + 2 + 2 + 2 + 4.800 4.800 4.800 + + + + spline + yes + code: deMon 1.9.9exp 2007 - LSD-VWN/DZVP/GEN-A2* + H_3Si-AlH_2 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Si-C.skf b/skfiles/Si-C.skf new file mode 100644 index 0000000..66c6451 --- /dev/null +++ b/skfiles/Si-C.skf @@ -0,0 +1,504 @@ +0.05 400 +0.0 0.201571 -0.466692 0.631506 -0.397961 0.104199 0.0 0.0 0.0 4.220000 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.60626965 -0.22670828 0.0 -0.49534832 -0.87333669 5*0.0 0.67062024 0.68656550 0.0 0.05227075 0.76746449 +5*0.0 -0.64155646 -0.26292021 0.0 -0.51241889 -0.81741773 5*0.0 0.66119706 0.68470372 0.0 0.05078143 0.75853454 +5*0.0 -0.66379977 -0.29548702 0.0 -0.51819029 -0.76265024 5*0.0 0.64961423 0.68227739 0.0 0.04762312 0.74923713 +5*0.0 -0.67412452 -0.32428824 0.0 -0.51377133 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H3Si-CH3 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Si-Cu + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. 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0.04320800748857642 -0.0892838766404134 0.05898234623049518 -0.07329469041606904 +3 3.1 0.03479614859642396 -0.07968624810679643 0.03699393910567445 -0.04934477400251307 +3.1 3.2 0.02714811840279854 -0.07376780350573693 0.02219050690492052 -0.01541693965394365 +3.2 3.3 0.0199778261816201 -0.06979221031437113 0.01756542500873742 0.04211274293827585 +3.3 3.4 0.01321637214320866 -0.06501574302447539 0.03019924789022013 0.0874180266209106 +3.4 3.5 0.007104208346284228 -0.05635335264780404 0.05642465587649333 0.269223249698063 +3.5 3.6 0.002302342889966816 -0.03699172398156346 0.1371916307859123 0.04750058610684722 +3.6 3.7 2.258738577644009e-05 -0.008128380241175553 0.1514418066179665 -0.7241674278385496 +3.7 3.71 0 0.0004349582472612415 -0.06580842173359862 -6.354968315595599 1505.413326082113 -64679.05244478078 + + + Si-H.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:55:02 CEST 2009 + Si + H + 0d5a2923acc88f6a028d2b0e7fd8c41c + $Id: Si-H.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Si-H.skf $ + + + Si + 92777bb458f8d186be2b189a2cf3b88e + trunk/skful/matsci + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 14.00000 4.58258 1.50000 0.49099 + 2 + 2 + 2 + 4.200 4.200 2.100 + + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H4Si + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Si-N.skf b/skfiles/Si-N.skf new file mode 100644 index 0000000..38ba4ec --- /dev/null +++ b/skfiles/Si-N.skf @@ -0,0 +1,493 @@ +0.05 400 +0.0 0.812654 -1.176332 1.443362 -0.636132 0.127635 0.0 0.0 0.0 3.19 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.58355018 -0.03771566 0.0 -0.59962681 -0.70378305 5*0.0 0.58190194 0.57134035 0.0 0.09533970 0.64654322 +5*0.0 -0.63845524 -0.08996650 0.0 -0.62431016 -0.66185029 5*0.0 0.57884835 0.57217766 0.0 0.09712972 0.64167957 +5*0.0 -0.67640290 -0.13736753 0.0 -0.63492813 -0.62147148 5*0.0 0.57362533 0.57253137 0.0 0.09693549 0.63660155 +5*0.0 -0.69901474 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10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Si-N.skf $ + + + Si + 92777bb458f8d186be2b189a2cf3b88e + trunk/skful/matsci + + + N + f2e8f328cfec2021e6d397d6d3deb423 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 14.00000 4.58258 1.50000 0.49099 + 2 + 2 + 2 + 4.200 4.200 2.100 + + + 2s 2p + 7.00000 3.24037 1.50000 0.69437 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-Si + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 14.00000 4.58258 1.50000 0.49099 + 2 + 2 + 2 + 4.200 4.200 2.100 + + + 3s 3p + 11.00000 4.06202 1.50000 0.55391 + 2 + 2 + 2 + 5.800 5.800 5.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3Si-Na + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + N. Jardillier, PhD Thesis, UNIVERSITE MONTPELLIER II, 2006 + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Si-O.skf b/skfiles/Si-O.skf new file mode 100644 index 0000000..6d38216 --- /dev/null +++ b/skfiles/Si-O.skf @@ -0,0 +1,499 @@ +0.05 400 +0.0 0.461392 -1.008541 1.406719 -0.873905 0.228157 0.0 0.0 0.0 3.740000 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.81525479 -0.06909528 0.0 -0.77324873 -0.74065017 5*0.0 0.56363110 0.54490121 0.0 0.11197802 0.58625363 +5*0.0 -0.87644603 -0.13990796 0.0 -0.80039349 -0.70083644 5*0.0 0.56076631 0.54649393 0.0 0.11372849 0.58327498 +5*0.0 -0.91282922 -0.20296422 0.0 -0.80748703 -0.66439402 5*0.0 0.55517648 0.54746961 0.0 0.11306197 0.58017179 +5*0.0 -0.92743386 -0.25826038 0.0 -0.79707039 -0.63398324 5*0.0 0.54680375 0.54775828 0.0 0.11003043 0.57707562 +5*0.0 -0.92344008 -0.30601711 0.0 -0.77192772 -0.61073096 5*0.0 0.53566704 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+ + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3Si-O-SiH3, H3Si-OH + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Si-P.skf $ + + + Si + 92777bb458f8d186be2b189a2cf3b88e + trunk/skful/matsci + + + P + 9d153f51b671a3272d720d9c04498978 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 3s 3p 3d + 14.00000 4.58258 1.50000 0.49099 + 2 + 2 + 2 + 4.200 4.200 2.100 + + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + H3Si-PH2 + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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coeff[1:nExponent,iCoeff] + 14 4 4 + 28.00000000 10.55526000 3.97906000 1.50000000 + 2.59794230e+04 -2.57059060e+03 -1.14219000e+03 3.79555100e+01 + 3.48386410e+04 2.83204520e+04 2.58546790e+03 -1.90454000e+01 + 3.01262040e+05 -1.72638440e+04 -2.34016470e+03 3.19662460e+00 + 2.83572690e+05 7.80678340e+04 6.75227910e+02 -1.78545060e-01 +Wave function in Slaters #Next line: Z, nExponent, nCoeff, lMax #following lines as bloks of (l=1:lMax+1): with block lines (i=1:nCoeff, l): with line entries of coeff[1:nExponent, iCoeff, l] + 14 3 3 2 + 14.00000000 4.58258000 1.50000000 + 4.79371940e+00 1.41869990e+01 -1.01482170e+01 + 9.26838850e-02 -1.90748680e+01 1.19816660e+01 +-2.23165830e+01 4.09896140e+01 -1.61423310e+00 + 4.22276110e+00 -2.73369640e+01 -3.36493560e-01 +-4.28604260e+01 3.39202420e+01 3.02233660e+00 + 5.13613180e+02 -2.21281790e+01 -4.54437610e-01 + 8.26067620e+01 -2.39762800e+01 -4.53027720e+00 +-6.34567620e+02 4.36043540e+01 1.66829360e+00 + 2.94900880e+03 -1.69463860e+01 -1.50647230e-01 + + + Si-Si.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:59:58 CEST 2009 + Si + 92777bb458f8d186be2b189a2cf3b88e + $Id: Si-Si.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Si-Si.skf $ + + + Si + P + da03e09f80d0c4d4498df1e8f36faa7c + trunk/skful/matsci + + + P + Si + 70dc4224d67941a6d50cfcade5f106d4 + trunk/skful/matsci + + + Si + O + d73e3af51f678ee5ce87df41282f9099 + trunk/skful/matsci + + + O + Si + 847b52c05c03c3aeeae94c013687bcf0 + trunk/skful/matsci + + + Si + N + 0846c0989cf5067b8d1aab5e34bb1f4f + trunk/skful/matsci + + + N + Si + 1234d14009bd6be8898b2024e332b76a + trunk/skful/matsci + + + Si + Na + 20c36407b90fb59907c954ce378b3622 + trunk/skful/matsci + + + Na + Si + 0ede08ae50c688233e30283c4617050c + trunk/skful/matsci + + + Si + H + 0d5a2923acc88f6a028d2b0e7fd8c41c + trunk/skful/matsci + + + H + Si + ecef3819d835f7e6ac281791df11a99d + trunk/skful/matsci + + + Si + Cu + 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Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + johannes.frenzel@gmail.com + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Ti-C.skf b/skfiles/Ti-C.skf new file mode 100644 index 0000000..9809170 --- /dev/null +++ b/skfiles/Ti-C.skf @@ -0,0 +1,516 @@ +0.05 400 +0.0 0.127024 -0.167481 0.165072 -0.063186 0.010996 0.0 0.0 0.0 4.82 5.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.19259575 -0.29373790 0.0 0.02839470 0.10010378 5*0.0 -0.27985532 -0.23410555 0.0 -0.13170583 -0.36505392 +5*0.0 -0.12671686 -0.28158313 0.0 0.07548624 0.15481561 5*0.0 -0.29326667 -0.23887015 0.0 -0.14445251 -0.37097523 +5*0.0 -0.05783227 -0.26581802 0.0 0.12361688 0.19419191 5*0.0 -0.30706852 -0.24397659 0.0 -0.15657897 -0.37634107 +5*0.0 0.01128794 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svn+ssh://svn/slako/tags/skful/matsci-0-3/Ti-C.skf $ + + + Ti + 196124415bbdb3370a72e504690d0dcf + trunk/skful/matsci + + + C + 02cd457f9f5ad6319330db4be95b966b + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 4s 4p 3d + 22.00000 8.98764 3.67171 1.50000 + 2 + 2 + 2 + 5.000 5.000 5.000 + + + 2s 2p + 6.00000 3.00000 1.50000 0.75000 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Ti-C + + + Electronic structure and Geometry + + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Ti-H.skf b/skfiles/Ti-H.skf new file mode 100644 index 0000000..fd0b68f --- /dev/null +++ b/skfiles/Ti-H.skf @@ -0,0 +1,524 @@ +0.05 400 +0.0 0.060619 -0.044684 0.020221 -0.005649 0.000796 0.0 0.0 0.0 5.68 0.00 9*0.0 T +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +9*0.0 0.10140823 9*0.0 0.04305841 +9*0.0 0.10571724 9*0.0 0.04985872 +9*0.0 0.10668841 9*0.0 0.05736203 +9*0.0 0.10448418 9*0.0 0.06553749 +9*0.0 0.09938601 9*0.0 0.07434234 +9*0.0 0.09174534 9*0.0 0.08372322 +9*0.0 0.08194719 9*0.0 0.09361777 +9*0.0 0.07038389 9*0.0 0.10395636 +9*0.0 0.05743652 9*0.0 0.11466379 +9*0.0 0.04346266 9*0.0 0.12566100 +9*0.0 0.02878867 9*0.0 0.13686667 +9*0.0 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aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Ti-H.skf $ + + + Ti + 196124415bbdb3370a72e504690d0dcf + trunk/skful/matsci + + + H + 0e025282c63a81a42a2e5dd682907251 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 4s 4p 3d + 22.00000 8.98764 3.67171 1.50000 + 2 + 2 + 2 + 5.000 5.000 5.000 + + + 1s + 2.00000 1.00000 0.50000 0.25000 + 2 + 2 + 2 + 1.300 1.300 1.300 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + TiH4 + + + Electronic structure and Geometry + + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Ti-N.skf b/skfiles/Ti-N.skf new file mode 100644 index 0000000..07718d4 --- /dev/null +++ b/skfiles/Ti-N.skf @@ -0,0 +1,508 @@ +0.05 400 +0.0 0.048441 -0.062895 0.089657 -0.039894 0.010508 0.0 0.0 0.0 4.69 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 -0.27424022 -0.37816187 0.0 -0.02777279 0.01206608 5*0.0 -0.21893779 -0.16385150 0.0 -0.13034751 -0.26011938 +5*0.0 -0.18714981 -0.36480223 0.0 0.03572799 0.07423304 5*0.0 -0.23553884 -0.16960823 0.0 -0.14421290 -0.26814374 +5*0.0 -0.09617819 -0.34621946 0.0 0.10076061 0.11886236 5*0.0 -0.25270492 -0.17581509 0.0 -0.15756292 -0.27567890 +5*0.0 -0.00530522 -0.32347869 0.0 0.16417039 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2.700 2.700 2.700 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + N-Ti + + + Electronic structure and Geometry + + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. 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Ti-O.skf + Johannes Frenzel (johannes.frenzel@chemie.tu-dresden.de) + Wed May 20 17:56:47 CEST 2009 + Ti + O + a184409495d07ea79d4a9e8e59889cff + $Id: Ti-O.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Ti-O.skf $ + + + Ti + 196124415bbdb3370a72e504690d0dcf + trunk/skful/matsci + + + O + ede75687f5fea0e6a46bc4d53cceec6f + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 4s 4p 3d + 22.00000 8.98764 3.67171 1.50000 + 2 + 2 + 2 + 5.000 5.000 5.000 + + + 2s 2p + 8.00000 3.46410 1.50000 0.64952 + 2 + 2 + 2 + 2.700 2.700 2.700 + + ang + + + spline + yes + Full potential Local Orbital (FPLO5code) PW91 optBasis + alpha-TiO rutile + + + Electronic structure and Geometry + + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Ti-P.skf b/skfiles/Ti-P.skf new file mode 100644 index 0000000..4629f8d --- /dev/null +++ b/skfiles/Ti-P.skf @@ -0,0 +1,526 @@ +0.05 400 +0.0 0.118504 -0.079712 0.031700 -0.005883 0.001246 0.0 0.0 0.0 5.88 0.00 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 + 0.64948601 0.67419732 1.11174461 -0.21410604 -0.16098438 -0.41412053 -0.19066958 -0.07274869 -0.48355866 0.34205716 -0.67118992 -0.69895224 -0.81391572 -0.00917662 -0.00023068 0.59705436 0.60883364 -0.03137324 0.08884439 -0.61968133 + 0.57026625 0.58094165 1.06770206 -0.22234466 -0.18079995 -0.33430938 -0.20736462 -0.06740893 -0.41356433 0.36666974 -0.63620933 -0.66680320 -0.80201535 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20 18:00:44 CEST 2009 + Ti + P + 8bd3d7690b10ed17a84d27f5d4a3178e + $Id: Ti-P.skf 3343 2010-01-07 10:16:21Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/matsci-0-3/Ti-P.skf $ + + + Ti + 196124415bbdb3370a72e504690d0dcf + trunk/skful/matsci + + + P + 9d153f51b671a3272d720d9c04498978 + trunk/skful/matsci + + + + + rlcao + LDA (Ceperly-Alder) + pot + + 4s 4p 3d + 22.00000 8.98764 3.67171 1.50000 + 2 + 2 + 2 + 5.000 5.000 5.000 + + + 3s 3p 3d + 15.00000 4.74342 1.50000 0.47434 + 2 + 2 + 2 + 3.800 3.800 3.800 + + ang + + + spline + yes + code: deMon 1.9.9exp 2007 - PBE/DZVP/GEN-A2* + Ti-P + + + Electronic structure and Geometry + + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + The repulsive potential was not fitted against + atomization or reaction energies. + + + diff --git a/skfiles/Ti-Ti.skf b/skfiles/Ti-Ti.skf new file mode 100644 index 0000000..152af04 --- /dev/null +++ b/skfiles/Ti-Ti.skf @@ -0,0 +1,606 @@ +0.05 400 +-0.1622972 -0.0544386 -0.1625688 -0.0 0.3545200 0.1886100 0.2001000 2.0 0.0 2.0 T 2 0.00000 0.00000 +47.867 0.039708 -0.118544 0.190888 -0.165597 0.081406 -0.021748 0.002578 0.0 6.42 6.5 9*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 + -1.10144459 -1.01411350 -2.73085981 0.64772194 0.29239611 -0.11050257 -0.39319681 0.50125971 0.14124589 -0.50086605 0.61886344 0.65488093 0.87374095 -0.09071205 -0.08783426 0.87174362 0.94849023 0.00442203 -0.15294005 0.92947061 + -0.89262126 -0.71193197 -2.56082693 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8bd3d7690b10ed17a84d27f5d4a3178e + trunk/skful/matsci + + + P + Ti + ba179b597d8a92e9894c26550db7afb3 + trunk/skful/matsci + + + Ti + O + a184409495d07ea79d4a9e8e59889cff + trunk/skful/matsci + + + O + Ti + 13eb6882645980d24d8f4fde74ad028c + trunk/skful/matsci + + + Ti + N + 79f824492b2e7a8aa1bb335a3d67c4ba + trunk/skful/matsci + + + N + Ti + 4a701f0b0b233272742c92a7fbd2c7c1 + trunk/skful/matsci + + + Ti + H + 4fad9ffdc5e6994b1df9511dd7445516 + trunk/skful/matsci + + + H + Ti + ac640dbfb4b88aa8b87cadad7d549685 + trunk/skful/matsci + + + Ti + C + 46c6275ebf9ddb6db5b6712cce58a958 + trunk/skful/matsci + + + C + Ti + 8899008980bff128255df3f3aa3e12cc + trunk/skful/matsci + + + + + rlcao + semi + LDA (Ceperly-Alder) + pot + + 4s 4p 3d + 22.00000 8.98764 3.67171 1.50000 + 2 + 2 + 2 + 5.000 5.000 5.000 + + + + ang + + + spline + yes + Full potential Local Orbital (FPLO5code) PW91 optBasis + alpha-Ti + + + Electronic structure and Geometry + + + + Luschtinetz, R., Frenzel, J., Milek, T., and Seifert, G., + andquot;Adsorption of phosphonic acid at the TiO2 anatase (101) + and rutile (110) surfaceandquot;, J. Phys. Chem. C, 2009, 113, + 5730-5740. + http://dx.doi.org/10.1021/jp8110343 + + + J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine and G. Seifert + andquot;Semi-relativistic, self-consistent charge Slater-Koster + tables for density-functional based tight-binding (DFTB) + for materials science simulations.andquot; TU-Dresden 2004-2009. + + + The repulsive potential was not fitted against + atomization or reaction energies. + + +