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847 lines
227 KiB
847 lines
227 KiB
2 years ago
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2.000000000000E-02, 550, 2
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Spline
|
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12 2
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5.740312688950003e+00 3.697241079177915e+00 -2.930620190713554e-03
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1.40000 1.45000 1.011638465424432e-02 -7.489388746430385e-02 2.149571662680685e-01 -2.730207403653826e-01
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1.45000 1.50000 6.874955604153622e-03 -5.544582639023736e-02 1.740040552132611e-01 -2.397928568569115e-01
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1.50000 1.55000 4.507700315567791e-03 -3.984386729533808e-02 1.380351266847243e-01 -2.115361891729223e-01
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1.60000 1.65000 1.695824326480199e-03 -1.836118786726710e-02 7.900906525912292e-02 -1.525727047309799e-01
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1.65000 1.70000 9.562160081732808e-04 -1.160457662683718e-02 5.612315954947602e-02 -1.227564527695125e-01
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1.70000 1.75000 5.009505191089225e-04 -6.912934067660918e-03 3.770969163404912e-02 -9.338713512639965e-02
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1.75000 1.80000 2.379046529201993e-04 -3.842368417704001e-03 2.370162136508916e-02 -6.255194767253923e-02
|
||
|
1.80000 1.85000 9.722129198865463e-05 -1.941345888739128e-03 1.431882921420827e-02 -4.151716935146869e-02
|
||
|
1.85000 1.90000 3.076142441828529e-05 -8.208417374543154e-04 8.091253811487960e-03 -3.096913059998761e-02
|
||
|
1.90000 1.95000 6.076330749291012e-06 -2.439848358054277e-04 3.445884221489834e-03 -1.689623072730800e-02
|
||
|
1.95000 2.00000 3.797706718307116e-07 -2.611814411125418e-05 9.114496123936323e-04 -2.238508462306482e-02 3.336279241457987e-01 -2.046484624896709e+00
|
||
|
<Documentation>
|
||
|
<General>
|
||
|
<Identifier>H-H.skf</Identifier>
|
||
|
<Author>Maximilian Kubillus (kubillus@kit.edu)</Author>
|
||
|
<Creation>2015, Jan. 20</Creation>
|
||
|
<Element1>H</Element1>
|
||
|
<Md5sum>c5aab1a95fc9619ea78071d63571ed22</Md5sum>
|
||
|
<Svn_Id>$Id: H-H.skf 4884 2015-07-21 11:47:07Z aradi $</Svn_Id>
|
||
|
<Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-H.skf $</Svn_URL>
|
||
|
<Compatibility>
|
||
|
<Partner Identifier="H-C.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>C</Element2>
|
||
|
<Md5sum>2260d05de1ae3c3596c3bff20f8a27ef</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="C-H.skf">
|
||
|
<Element1>C</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>017bfdd5f93a046298843df45fe906f4</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-N.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>N</Element2>
|
||
|
<Md5sum>33252cbeb2343ea9d4cd6145820cc620</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="N-H.skf">
|
||
|
<Element1>N</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>a9e0e17d96d1823527ca91340093e297</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-O.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>O</Element2>
|
||
|
<Md5sum>06d5e2b4d70f25363c97f60ad9c4b2b8</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="O-H.skf">
|
||
|
<Element1>O</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>e513d89b71e217d4669e8ae2676724d7</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-P.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>P</Element2>
|
||
|
<Md5sum>987d0355ca7a0fda6d1b5224b8f91027</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="P-H.skf">
|
||
|
<Element1>P</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>e983c68822a5ef24d76f2658a176ef1c</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-S.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>S</Element2>
|
||
|
<Md5sum>ecf0c78984a409afaeb5282d9f607536</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="S-H.skf">
|
||
|
<Element1>S</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>79597bbc0055e41a35f4ade06b25bf5a</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-Mg.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>Mg</Element2>
|
||
|
<Md5sum>e8886dfdc2f5774b1d143611290f8693</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="Mg-H.skf">
|
||
|
<Element1>Mg</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>5d44f44734c219178747ceb09a81b8c8</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-Zn.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>Zn</Element2>
|
||
|
<Md5sum>2c29f99fccb7ee1142b96f760968eb5a</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="Zn-H.skf">
|
||
|
<Element1>Zn</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>3e51deb7bff44294d6ee47c8431ef3c0</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-Na.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>Na</Element2>
|
||
|
<Md5sum>c0413d976e2c382675ede472ded43d8d</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="Na-H.skf">
|
||
|
<Element1>Na</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>6b695f4a74967bc2b4ee56555aaf5d99</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-Ca.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>Ca</Element2>
|
||
|
<Md5sum>4e8718bebd0578d720978a94929e0a70</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="Ca-H.skf">
|
||
|
<Element1>Ca</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>f369bd368f31f5214bcd0d5cdba6c9c4</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-K.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>K</Element2>
|
||
|
<Md5sum>8fec315d1f4b7f2e8e53d8666bc1b431</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="K-H.skf">
|
||
|
<Element1>K</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>1c7d72222a5327ddcb691f09de5e2568</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-F.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>F</Element2>
|
||
|
<Md5sum>49054cc9f5fa8264c5096d1cc063672e</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="F-H.skf">
|
||
|
<Element1>F</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>e3bbf6a15ca5ef530453658f8210604e</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-Cl.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>Cl</Element2>
|
||
|
<Md5sum>657c5b42e8b53ae052440db9c2b097da</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="Cl-H.skf">
|
||
|
<Element1>Cl</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>c6564a9da6bc5c5f45f7197ed83135c8</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-Br.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>Br</Element2>
|
||
|
<Md5sum>1808d4799eb376b9f8690cba490b0561</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="Br-H.skf">
|
||
|
<Element1>Br</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>79816f41928c48023fcc9561b4701d39</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="H-I.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>I</Element2>
|
||
|
<Md5sum>2990fd7be18837a5a503ab804661eea4</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="I-H.skf">
|
||
|
<Element1>I</Element1>
|
||
|
<Element2>H</Element2>
|
||
|
<Md5sum>079def1d6651fdfb1a66ed213c8e20b8</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
</Compatibility>
|
||
|
</General>
|
||
|
<SK_table>
|
||
|
<Code>sktwocnt</Code>
|
||
|
<Functional>Exchange: PBE, Correlation: PBE</Functional>
|
||
|
<Superposition>dense</Superposition>
|
||
|
<Basis atom="1">
|
||
|
<Shells>1s</Shells>
|
||
|
<Relativistic>no</Relativistic>
|
||
|
<Exponents>0.5 1.0 2.0</Exponents>
|
||
|
<Power>3</Power>
|
||
|
<Potential>2.0</Potential>
|
||
|
<Density>2.5</Density>
|
||
|
<Wavefunction>3.0</Wavefunction>
|
||
|
<HubbDerivative>-0.1857</HubbDerivative>
|
||
|
</Basis>
|
||
|
</SK_table>
|
||
|
<E_rep>
|
||
|
<Storage>spline</Storage>
|
||
|
<SCC>yes</SCC>
|
||
|
<Ab_initio>
|
||
|
Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory;
|
||
|
Geometries: B3LYP/TZ;
|
||
|
Vibrational Frequencies: BP86/TZ.
|
||
|
</Ab_initio>
|
||
|
<Fit_systems>
|
||
|
Various small organic and biomolecular systems, see publication below.
|
||
|
</Fit_systems>
|
||
|
</E_rep>
|
||
|
<Misc>
|
||
|
<Accuracy>
|
||
|
|// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\
|
||
|
| Property Ca K Na
|
||
|
| Bond Distances [\AA] 0.049 0.074 0.048
|
||
|
| Bond Angles [deg] 9.5 5.3 11.6
|
||
|
| LBE H2O [kcal/mol] 2.5 1.0 0.7
|
||
|
| LBE NH3 [kcal/mol] 2.2 4.5 1.5
|
||
|
| LBE H2S [kcal/mol] 4.3 9.9 2.2
|
||
|
| // Halogens on the OrgX Test Set \\
|
||
|
| Property F Cl Br I
|
||
|
| Bond Distances [\AA] 0.011 0.007 0.013 0.034
|
||
|
| Bond Angles [deg] 1.1 1.8 2.7 1.8
|
||
|
| At. Energies [kcal/mol] 5.2 11.2 17.0 14.6
|
||
|
| Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3
|
||
|
|(LBE: Incremental Ligand Binding Energies, see publication.)
|
||
|
</Accuracy>
|
||
|
<Failures>
|
||
|
Due to modification of metal-metal, halogen-halogen and metal-halogen
|
||
|
interaction energies to improve performance in condensed systems all solid
|
||
|
state system (metal and ceramic phase) energies and geometries perform
|
||
|
unsatisfactory.
|
||
|
The halogen bond correction has negative influence on bond energies of hydrogen
|
||
|
bonds with halogen participation. Use with caution.
|
||
|
</Failures>
|
||
|
<Publications>
|
||
|
<Fit>
|
||
|
Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn):
|
||
|
Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus
|
||
|
Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K,
|
||
|
and Na in Organic and Biological Systems," J. Chem. Theory Comput.,
|
||
|
2015, 11 (1), 332–342.
|
||
|
http://dx.doi.org/10.1021/ct5009137
|
||
|
Mg, Zn - (C, H, N, O, P, S):
|
||
|
Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization
|
||
|
of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological
|
||
|
Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082.
|
||
|
http://dx.doi.org/10.1021/jp506557r
|
||
|
P, S, - (C, H, N, O):
|
||
|
Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization
|
||
|
of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological
|
||
|
Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537.
|
||
|
http://dx.doi.org/10.1021/ct401002w
|
||
|
C, H, N, O:
|
||
|
Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and
|
||
|
Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013,
|
||
|
9 (1), 338–354.
|
||
|
http://dx.doi.org/10.1021/ct300849w
|
||
|
</Fit>
|
||
|
</Publications>
|
||
|
<Notes>
|
||
|
All training and test systems were calculated with the full DFTB3 model and the
|
||
|
3OB parameterization protocol. A zeta-parameter for the gamma^h correction of
|
||
|
4.00 has been applied. Therefore no calculation with any other level of DFTB
|
||
|
theory is recommended.
|
||
|
The halogen bond correction as mentioned in the publication is only recommended
|
||
|
in use with the D3 dispersion correction and the following parameters:
|
||
|
| // DFTB-D3(BJ) Parameters \\
|
||
|
|a1 = 0.746 a2 = 4.191 s8 = 3.209
|
||
|
| // X-Correction Parameters \\
|
||
|
|c1 = 7.761 c2 = 0.050 c3 = 4.518
|
||
|
| Atom Pair d_ab
|
||
|
| O-Cl 1.237
|
||
|
| O-Br 1.099
|
||
|
| O-I 1.313
|
||
|
| N-Cl 1.526
|
||
|
| N-Br 1.349
|
||
|
| N-I 1.521
|
||
|
</Notes>
|
||
|
</Misc>
|
||
|
</Documentation>
|