From 5ccdbfc9856803d790e3d3ce4af98e9d111fff52 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?B=C3=A1lint=20Aradi?= Date: Sun, 15 Dec 2024 22:54:58 +0100 Subject: [PATCH] Release tiorg-0-1 --- .github/workflows/release.yml | 49 +++ CHANGELOG.md | 5 + LICENSE | 428 +++++++++++++++++++ README | 35 ++ RELEASE.md | 12 + extras/wfc.hsd | 60 +++ skfiles/C-Ti.skf | 710 +++++++++++++++++++++++++++++++ skfiles/H-Ti.skf | 693 +++++++++++++++++++++++++++++++ skfiles/N-Ti.skf | 722 ++++++++++++++++++++++++++++++++ skfiles/O-Ti.skf | 707 +++++++++++++++++++++++++++++++ skfiles/S-Ti.skf | 728 ++++++++++++++++++++++++++++++++ skfiles/Ti-C.skf | 710 +++++++++++++++++++++++++++++++ skfiles/Ti-H.skf | 693 +++++++++++++++++++++++++++++++ skfiles/Ti-N.skf | 722 ++++++++++++++++++++++++++++++++ skfiles/Ti-O.skf | 707 +++++++++++++++++++++++++++++++ skfiles/Ti-S.skf | 728 ++++++++++++++++++++++++++++++++ skfiles/Ti-Ti.skf | 759 ++++++++++++++++++++++++++++++++++ 17 files changed, 8468 insertions(+) create mode 100644 .github/workflows/release.yml create mode 100644 CHANGELOG.md create mode 100644 LICENSE create mode 100644 README create mode 100644 RELEASE.md create mode 100644 extras/wfc.hsd create mode 100644 skfiles/C-Ti.skf create mode 100644 skfiles/H-Ti.skf create mode 100644 skfiles/N-Ti.skf create mode 100644 skfiles/O-Ti.skf create mode 100644 skfiles/S-Ti.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-S.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..0d93025 --- /dev/null +++ b/.github/workflows/release.yml @@ -0,0 +1,49 @@ +name: release + +on: + push: + tags: + - v[0-9]*-[0-9]* + +env: + SKF_SET_NAME: "${{ github.event.repository.name }}" + +jobs: + + skf-archive: + + runs-on: ubuntu-latest + + steps: + + - name: Checkout sk set + uses: actions/checkout@v4 + + - name: Get version number + run: | + GIT_TAG=$(git describe --tags --match 'v[0-9]*-[0-9]*') + SKF_SET_VERSION=${GIT_TAG#v}" + echo "SKF_SET_VERSION=${SKF_SET_VERSION} >> ${GITHUB_ENV} + echo "ARCHIVE_NAME=${SKF_SET_NAME}-${SKF_SET_VERSION}" >> ${GITHUB_ENV} + + - name: Create archive + run: | + mkdir -p _build/${ARCHIVE_NAME} + cp $(find . -maxdepth 1 -not -type 'd') _build/${ARCHIVE_NAME} + cp -a skfiles/* _build/${ARCHIVE_NAME} + tar -C _build -c -v -J -f ${ARCHIVE_NAME}.tar.xz ${ARCHIVE_NAME} + mkdir -p _build/${ARCHIVE_NAME}-extras + cp -r extras/* _build/${ARCHIVE_NAME}-extras + tar -C _build -c -v -J -f ${ARCHIVE_NAME}-extras.tar.xz ${ARCHIVE_NAME}-extras + + - name: Create release + uses: softprops/action-gh-release@v2 + with: + name: ${{ env.ARCHIVE_NAME }} + preserve_order: True + files: | + ${{ env.ARCHIVE_NAME }}.tar.xz + ${{ env.ARCHIVE_NAME }}-extras.tar.xz + body_path: RELEASE.md + + diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 0000000..3d997cf --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,5 @@ +# Changelog + +## tiorg-0-1 + +First public release under CC-BY-SA license diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..fd662a7 --- /dev/null +++ b/LICENSE @@ -0,0 +1,428 @@ +Attribution-ShareAlike 4.0 International + +======================================================================= + +Creative Commons Corporation ("Creative Commons") is not a law firm and +does not provide legal services or legal advice. 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Except for the limited purpose of indicating that +material is shared under a Creative Commons public license or as +otherwise permitted by the Creative Commons policies published at +creativecommons.org/policies, Creative Commons does not authorize the +use of the trademark "Creative Commons" or any other trademark or logo +of Creative Commons without its prior written consent including, +without limitation, in connection with any unauthorized modifications +to any of its public licenses or any other arrangements, +understandings, or agreements concerning use of licensed material. For +the avoidance of doubt, this paragraph does not form part of the +public licenses. + +Creative Commons may be contacted at creativecommons.org. + diff --git a/README b/README new file mode 100644 index 0000000..9ecd627 --- /dev/null +++ b/README @@ -0,0 +1,35 @@ +(c) 2017, Thomas Frauenheim, Universität Bremen +All rights reserved + +This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 +International License. To view a copy of this license, consult the LICENSE file +or visit http://creativecommons.org/licenses/by-sa/4.0/ . + +NOTE: The rights holder(s) for this work explicitly require that the attribution +conditions of this license are enforced. Use in part or in whole of this data is +permitted only under the condition that the scientific background of the +Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The +required references are specified in this file and must be included in resulting works. + + +SK set for titanium oxide with organic molecules +================================================ + +This Slater-Koster file set had been created to handle bulk titanium +oxide, titanium oxide surfaces and the interaction of titanium oxide +with organic molecules within the DFTB-approach. The set extends the +biological mio set, which proved to be very successful in describing +the properties of biological molecules. It has been tested on bulk Ti, +bulk TiO2 (rutile and anatase), various molecules containing Ti and C, +N, H, S or O, and on TiO2 surface interacting with water (see +Ref. [1]). It improves the trans3d set by ensuring the proper +description of bulk Ti and bulk TiO2, while giving comparable accuracy +for Ti in organic molecules. + + +Required references +------------------- + +[1] Grygoriy Dolgonos, Bálint Aradi, Ney H. Moreira and Thomas +Frauenheim, J. Chem. Theory Comput., 2010, 6 (1), pp 266–278 +DOI: 10.1021/ct900422c diff --git a/RELEASE.md b/RELEASE.md new file mode 100644 index 0000000..f284f9c --- /dev/null +++ b/RELEASE.md @@ -0,0 +1,12 @@ +# Parameter set tiorg-0-1 + +Density Functional Tight Binding (DFTB) parameter set for calculating Ti bulk, TiO2 bulk, TiO2 surfaces, TiO2 with organic molecules. + +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..be639b6 --- /dev/null +++ b/extras/wfc.hsd @@ -0,0 +1,60 @@ +Ti { + AtomicNumber = 22 + Orbital { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 6.000000 + Exponents { + 0.01 0.0685 0.4690 3.2120 22.0 + } + Coefficients { + 2.100135658996e-05 -1.817598969022e-07 5.554954054180e-10 + -7.097413148931e-13 3.199074958587e-16 -1.162991448360e-02 + 7.311301204829e-04 -1.660772795415e-05 1.605350138530e-07 + -5.830669765984e-10 5.387537499035e+00 -2.251692669944e+00 + 3.442337271286e-01 -2.258397639903e-02 5.646803840838e-04 + 5.745639937860e+00 -4.372400977561e+01 -4.301381557147e+00 + -1.066000114053e+01 -6.779103245755e+00 -2.029726806870e+01 + -1.713480657218e+02 -1.074024671570e+03 -7.156454507469e+02 + -1.768617112100e+04 + } + } + Orbital { + AngularMomentum = 1 + Occupation = 0.0 + Cutoff = 6.000000 + Exponents { + 0.01 0.0685 0.4690 3.2120 22.0 + } + Coefficients { + 6.647480487976e-08 -4.869351396445e-10 1.244467359819e-12 + -1.314333414049e-15 4.846330054564e-19 -2.721670382304e-04 + 1.476011461730e-05 -2.856291422692e-07 2.343778193224e-09 + -7.010825477392e-12 8.416670510788e-01 -3.111055773049e-01 + 4.121481992158e-02 -2.323555941164e-03 4.805158613508e-05 + 2.845570918800e+01 -1.279101022063e+02 1.561389237546e+02 + -9.586638971033e+01 2.301380027608e+01 1.830972419410e+01 + 4.110146468890e+02 -4.349527138783e+03 3.335392559989e+04 + -9.596503827341e+04 + } + } + Orbital { + AngularMomentum = 2 + Occupation = 2.000000 + Cutoff = 6.000000 + Exponents { + 0.01 0.0685 0.4690 3.2120 22.0 + } + Coefficients { + 6.009241090603e-12 -4.111235756254e-14 9.838539993504e-17 + -9.736073204218e-20 3.356681959410e-23 -1.165237695888e-07 + 5.515585301319e-09 -9.294590081835e-11 6.635341805672e-13 + -1.712470230857e-15 2.363560654918e-03 -7.746958984089e-04 + 9.009621784542e-05 -4.425094748075e-06 7.830276777975e-08 + 3.737782288140e+01 -4.605372534296e+01 4.187430559108e+01 + -1.633911709686e+01 3.630787509281e+00 4.947472444160e+01 + -5.173957091558e+02 1.272284898364e+04 -5.437574747264e+04 + 1.579018244443e+05 + } + } +} diff --git a/skfiles/C-Ti.skf b/skfiles/C-Ti.skf new file mode 100644 index 0000000..87443fc --- /dev/null +++ b/skfiles/C-Ti.skf @@ -0,0 +1,710 @@ +0.02 600 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +3*0.0 6.571149125508e-01 6.205824296463e-01 3.623335651946e-01 2.893070864943e-01 4.242880621060e-01 -4.370357271425e-01 4.749510939929e-01 3*0.0 -1.870449696685e-01 -1.661460311170e-01 2.375254573330e-01 2.306269808322e-01 -1.706038079610e-02 -7.079390737507e-02 3.294841459565e-01 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bonds from 1.0 to 2.7 Angstroems + + + + Blank + + G. Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + The repulsion curve has been shifted up by 0.7 eV/(Ti-C bond), then brought to zero at the interval 4.35-5.78 bohr + + diff --git a/skfiles/H-Ti.skf b/skfiles/H-Ti.skf new file mode 100644 index 0000000..5622d21 --- /dev/null +++ b/skfiles/H-Ti.skf @@ -0,0 +1,693 @@ +0.02 600 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +7*0.0 -7.322103811766e-02 -6.611118611045e-03 9.159068935828e-03 7*0.0 1.456363736855e-02 -3.795781193464e-02 2.586947317370e-01 +7*0.0 -8.549045906699e-02 -1.368916712761e-02 1.236261892562e-02 7*0.0 1.749225164796e-02 -4.178345771641e-02 2.592778306881e-01 +7*0.0 -9.807209644358e-02 -2.133484406862e-02 1.608584084181e-02 7*0.0 2.065268581141e-02 -4.562958028259e-02 2.599198070795e-01 +7*0.0 -1.108511717277e-01 -2.938447467356e-02 2.020253414380e-02 7*0.0 2.403416387894e-02 -4.950127058311e-02 2.606225314174e-01 +7*0.0 -1.237246368951e-01 -3.768844766408e-02 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1s + 0.50 1.0 2.0 + 2 + 2 + 2.50 + 3.0 + + + 3d 4s 4p + 0.01 0.0685 0.4690 3.2120 22.0 + 4 + 2 + 14.0 + 4.3 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + TiH4 (Td); stretching Ti-H bonds from 0.7 to 1.9 Angstroems + + + + Blank + + G. Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + The repuslion curve was not shifted toward higher energies + + diff --git a/skfiles/N-Ti.skf b/skfiles/N-Ti.skf new file mode 100644 index 0000000..b62045d --- /dev/null +++ b/skfiles/N-Ti.skf @@ -0,0 +1,722 @@ +0.02 600 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +3*0.0 9.055907288083e-01 8.648002910958e-01 4.611621201079e-01 3.274779802112e-01 5.024449350273e-01 -6.400279156525e-01 6.613542423517e-01 3*0.0 -2.118860123262e-01 -1.890977140236e-01 1.101752353666e-01 1.015293883149e-01 -1.428862823477e-02 -4.459544366919e-02 1.735644712474e-01 +3*0.0 9.594843670859e-01 9.330352831036e-01 4.805865969798e-01 3.405507277740e-01 5.655924596379e-01 -5.942930861853e-01 6.333198274958e-01 3*0.0 -2.302288684177e-01 -2.067239322611e-01 1.131271059910e-01 1.024468821393e-01 -1.648591240732e-02 -5.060500130856e-02 1.762433832903e-01 +3*0.0 1.005746901715e+00 9.971072079889e-01 4.955237001917e-01 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2010-01-25 08:18:57Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/tiorg-0-1/N-Ti.skf $ + + + N + 975e42dc6e8766b848a825a7d19a0a43 + trunk/skful/mio + + + Ti + 5eb37744bfe617b45e33a6efbcd6608b + trunk/skful/tiorg + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 2.2 + + + 3d 4s 4p + 0.01 0.0685 0.4690 3.2120 22.0 + 4 + 2 + 14.0 + 4.3 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + Ti(NH2)4 of S4 symmetry; stretching of Ti-N bonds from 0.85 to 3.4 Angstroems + + + + Blank + + G. Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + The repulsion curve has been shifted up by 0.5 eV/(Ti-N bond), then brought to zero at the interval 5.77-6.59 bohr + + diff --git a/skfiles/O-Ti.skf b/skfiles/O-Ti.skf new file mode 100644 index 0000000..a0f1156 --- /dev/null +++ b/skfiles/O-Ti.skf @@ -0,0 +1,707 @@ +0.02 600 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +3*0.0 1.105808982208e+00 1.068982344253e+00 5.289269261307e-01 3.184818875105e-01 5.480794945747e-01 -8.281341449084e-01 7.787788317816e-01 3*0.0 -2.255094156763e-01 -2.020996859310e-01 6.560840455715e-02 5.724498038111e-02 -1.051034391807e-02 -2.260811392299e-02 9.547469598912e-02 +3*0.0 1.166377789196e+00 1.150725232272e+00 5.612038871200e-01 3.391359902175e-01 6.114055898799e-01 -7.742747645986e-01 7.506040327718e-01 3*0.0 -2.446240293530e-01 -2.207516303532e-01 6.860430030242e-02 5.813844029863e-02 -1.183947366983e-02 -2.686248265262e-02 9.836487701191e-02 +3*0.0 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5eb37744bfe617b45e33a6efbcd6608b + trunk/skful/tiorg + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 2.3 + + + 3d 4s 4p + 0.01 0.0685 0.4690 3.2120 22.0 + 4 + 2 + 14.0 + 4.3 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + TiO2 molecule; stretching of Ti-O bonds from 1.00 to 2.90 Angstroems + + + + Blank + + G. Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + The repuslion curve was not shifted toward higher energies + + diff --git a/skfiles/S-Ti.skf b/skfiles/S-Ti.skf new file mode 100644 index 0000000..edf546b --- /dev/null +++ b/skfiles/S-Ti.skf @@ -0,0 +1,728 @@ +0.02 600 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 + -1.174580873216e+00 -1.204223567475e+00 -1.319770673175e+00 -6.526728530129e-01 -7.625950340271e-01 -1.545007576995e-01 4.720941733945e-01 -8.451894807689e-02 6.548202956372e-01 -1.267437865764e-01 8.178491223746e-01 8.245759102461e-01 8.460188899114e-01 -5.079102443784e-02 -3.914950993984e-02 5.456352113171e-01 5.361957371440e-01 -1.471083913871e-02 -1.203109448425e-01 5.345938634786e-01 + -1.137956159692e+00 -1.171236687256e+00 -1.307763370706e+00 -6.391273995621e-01 -7.951014737437e-01 -2.508663449641e-01 4.106156751189e-01 -6.073985938851e-02 6.015856634846e-01 -1.441616516293e-01 8.099965821763e-01 8.179872382068e-01 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Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + M. Elstner et al., Phys. Rev. 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C + d99161caa7e57cbc5980fec10e6ba42a + trunk/skful/mio + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0685 0.4690 3.2120 22.0 + 4 + 2 + 14.0 + 4.3 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 2.7 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + Ti(CH3)4; stretching Ti-C bonds from 1.0 to 2.7 Angstroems + + + + Blank + + G. Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + The repulsion curve has been shifted up by 0.7 eV/(Ti-C bond), then brought to zero at the interval 4.35-5.78 bohr + + diff --git a/skfiles/Ti-H.skf b/skfiles/Ti-H.skf new file mode 100644 index 0000000..088adc7 --- /dev/null +++ b/skfiles/Ti-H.skf @@ -0,0 +1,693 @@ +0.02 600 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +9*0.0 9.159068935828e-03 9*0.0 2.586947317370e-01 +9*0.0 1.236261892562e-02 9*0.0 2.592778306881e-01 +9*0.0 1.608584084181e-02 9*0.0 2.599198070795e-01 +9*0.0 2.020253414380e-02 9*0.0 2.606225314174e-01 +9*0.0 2.459195237254e-02 9*0.0 2.613879635682e-01 +9*0.0 2.914196309801e-02 9*0.0 2.622180839308e-01 +9*0.0 3.375098622049e-02 9*0.0 2.631148317511e-01 +9*0.0 3.832888740342e-02 9*0.0 2.640800510111e-01 +9*0.0 4.279631950077e-02 9*0.0 2.651154439429e-01 +9*0.0 4.708298278186e-02 9*0.0 2.662225319641e-01 +9*0.0 5.113610473597e-02 9*0.0 2.674026236763e-01 +9*0.0 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2.50 + 3.0 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + TiH4 (Td); stretching Ti-H bonds from 0.7 to 1.9 Angstroems + + + + Blank + + G. Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + The repuslion curve was not shifted toward higher energies + + diff --git a/skfiles/Ti-N.skf b/skfiles/Ti-N.skf new file mode 100644 index 0000000..61f52fa --- /dev/null +++ b/skfiles/Ti-N.skf @@ -0,0 +1,722 @@ +0.02 600 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +5*0.0 4.611621201079e-01 3.274779802112e-01 0.0 1.635956614082e-01 6.613542423517e-01 5*0.0 1.101752353666e-01 1.015293883149e-01 0.0 5.197644680073e-02 1.735644712474e-01 +5*0.0 4.805865969798e-01 3.405507277740e-01 0.0 1.784976254751e-01 6.333198274958e-01 5*0.0 1.131271059910e-01 1.024468821393e-01 0.0 5.742473229921e-02 1.762433832903e-01 +5*0.0 4.955237001917e-01 3.528773430758e-01 0.0 1.902718626718e-01 5.967203724931e-01 5*0.0 1.164345332295e-01 1.034722207871e-01 0.0 6.294776388207e-02 1.791619579918e-01 +5*0.0 5.057060873416e-01 3.642732106642e-01 0.0 1.986341878634e-01 5.536991445374e-01 5*0.0 1.201021778318e-01 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4p + 0.01 0.0685 0.4690 3.2120 22.0 + 4 + 2 + 14.0 + 4.3 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 2.2 + + ang + + + spline + yes +Gaussian B3LYP/(SDD+6-31G*) + Ti(NH2)4 of S4 symmetry; stretching of Ti-N bonds from 0.85 to 3.4 Angstroems + + + + Blank + + G. Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + The repulsion curve has been shifted up by 0.5 eV/(Ti-N bond), then brought to zero at the interval 5.77-6.59 bohr + + diff --git a/skfiles/Ti-O.skf b/skfiles/Ti-O.skf new file mode 100644 index 0000000..971a86b --- /dev/null +++ b/skfiles/Ti-O.skf @@ -0,0 +1,707 @@ +0.02 600 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +5*0.0 5.289269261307e-01 3.184818875105e-01 0.0 2.453977487235e-01 7.787788317816e-01 5*0.0 6.560840455715e-02 5.724498038111e-02 0.0 4.494157459484e-02 9.547469598912e-02 +5*0.0 5.612038871200e-01 3.391359902175e-01 0.0 2.690623990624e-01 7.506040327718e-01 5*0.0 6.860430030242e-02 5.813844029863e-02 0.0 4.984942744392e-02 9.836487701191e-02 +5*0.0 5.871478995947e-01 3.587751269561e-01 0.0 2.883124077486e-01 7.119405514226e-01 5*0.0 7.200624577104e-02 5.914948360370e-02 0.0 5.488275983100e-02 1.015287259397e-01 +5*0.0 6.063910207374e-01 3.771303664960e-01 0.0 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spline + yes +Gaussian B3LYP/(SDD+6-31G*) + TiO2 molecule; stretching of Ti-O bonds from 1.00 to 2.90 Angstroems + + + + Blank + + G. Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + The repuslion curve was not shifted toward higher energies + + diff --git a/skfiles/Ti-S.skf b/skfiles/Ti-S.skf new file mode 100644 index 0000000..73f9e44 --- /dev/null +++ b/skfiles/Ti-S.skf @@ -0,0 +1,728 @@ +0.02 600 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 + -1.174580873216e+00 -1.204223567475e+00 -1.319770673175e+00 -5.567067972387e-02 -2.464813787268e-02 -1.545007576995e-01 4.720941733945e-01 -2.142559106749e-02 -4.178838760278e-01 -1.267437865764e-01 8.178491223746e-01 8.245759102461e-01 8.460188899114e-01 -4.313718675796e-03 -3.519117598324e-03 5.456352113171e-01 5.361957371440e-01 -4.024064106998e-03 6.455714722730e-02 5.345938634786e-01 + -1.137956159692e+00 -1.171236687256e+00 -1.307763370706e+00 -6.954372219943e-02 -3.225595213679e-02 -2.508663449641e-01 4.106156751189e-01 -2.779189859972e-02 -4.823480776679e-01 -1.441616516293e-01 8.099965821763e-01 8.179872382068e-01 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Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + M. Elstner et al., Phys. Rev. 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-0.003009004222262059 0.3874000160553676 64.32024851911845 -12450.03329643648 515301.2506233021 + + + Ti-Ti.skf + Grygoriy Dolgonos (grygoriy.dolgonos@bccms.uni-bremen.de) + Wed Apr 22 15:56:39 CEST 2009 + Ti + 5eb37744bfe617b45e33a6efbcd6608b + $Id: Ti-Ti.skf 3353 2010-01-25 08:18:57Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/tiorg-0-1/Ti-Ti.skf $ + + + Ti + O + c013a2905ff19f761a07c0f80df3757a + trunk/skful/tiorg + + + O + Ti + 5df77dd29785683eef2b9d0674c0e956 + trunk/skful/tiorg + + + Ti + C + 7a61e38d18afb0dd747c193e2a434e04 + trunk/skful/tiorg + + + C + Ti + 920ca3e3f13b438836562557d7c55623 + trunk/skful/tiorg + + + Ti + N + 53f0a9584155ca614a9c378d28adf0c6 + trunk/skful/tiorg + + + N + Ti + 710d74ddb711bf5aeb944666b044ca9f + trunk/skful/tiorg + + + Ti + H + 3236a49609633ecc49d6ea993888465b + trunk/skful/tiorg + + + H + Ti + 68d04adb0bb02313fda99896fd529c46 + trunk/skful/tiorg + + + Ti + S + dce5a63434b011eba901ccd44ddc27f0 + trunk/skful/tiorg + + + S + Ti + b92748c068227604dc62a5b310c64c43 + trunk/skful/tiorg + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01 0.0685 0.4690 3.2120 22.0 + 4 + 2 + 14.0 + 4.3 + + td + + + spline + yes + Gaussian B3LYP/SDD and ECP having 10 core electrons (SDD10) + Ti2 (singlet) from 1.00 to 3.00 Angstroems + + + The geometric and energetic charateristics of Ti hcp structure are given below: + Parameter SCC-DFTB Experimental data + --------------------------------------------------------- + a, Angstroems 2.998 2.9508 + c, Angstroems 4.855 4.6855 + c/a 1.619 1.588 + E(cohesive), eV 6.49 4.85 +Information about other test systems can be found in the article mentioned below under "Publication" tag. + + Blank + + G. Dolgonos, B. Aradi, N. H. Moreira, Th. Frauenheim, J. Chem. Theory Comput., 2010, 6(1), pp. 266-278. + doi: http://dx.doi.org/10.1021/ct900422c + + + Wavefunction compression radius has been adjusted to represent (in the best way) the Ti hcp band structure. +Repulsion curve was not shifted during the spline fitting procedure. + +