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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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44 Commits
1 Branch
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31 MiB
Tag: Branch: Tree: f473e7b09c
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${ item.name }
Create tag ${ searchTerm }
Create branch ${ searchTerm }
from 'f473e7b09c'
${ noResults }
CMMDE/examples/larutan/UreaAirAmonia/amoniak/H-H.skf

847 lines
227 KiB
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First launching
2 years ago
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1.60000 1.65000 1.695824326480199e-03 -1.836118786726710e-02 7.900906525912292e-02 -1.525727047309799e-01
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<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, &quot;Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K,
and Na in Organic and Biological Systems,&quot; 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, &quot;Parametrization
of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological
Applications,&quot; 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, &quot;Parameterization
of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological
Applications,&quot; 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, &quot;Parametrization and
Benchmark of DFTB3 for Organic Molecules,&quot; 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>