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726 lines
226 KiB
726 lines
226 KiB
2 years ago
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2.000000000000E-02, 550
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||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.954816081571E-05 -2.430520985565E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.981832367325E-05 2.169171128323E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.965212442321E-05 -2.379512696015E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.953029432328E-05 2.093335910016E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.974788185297E-05 -2.328195221853E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.922908702336E-05 2.017575554788E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.983552343623E-05 -2.276589127185E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.891501523681E-05 1.941913196694E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.991513997165E-05 -2.224715290304E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.858839160879E-05 1.866371541418E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.998695704378E-05 -2.172607181334E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.824952785251E-05 1.790972866331E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.005056098926E-05 -2.120238073610E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.789873462787E-05 1.715739020156E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.010675350931E-05 -2.067697511429E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.753632143146E-05 1.640691422841E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.015519230853E-05 -2.014949782081E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.716259649168E-05 1.565851066601E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.019591920352E-05 -1.962036784383E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.677786665383E-05 1.491238515151E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.022929548275E-05 -1.908980668445E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.638243728128E-05 1.416873904720E-05
|
||
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.025528213263E-05 -1.855789220119E-05 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.597661215010E-05 1.342776944788E-05
|
||
|
Spline
|
||
|
40 3.7
|
||
|
3.461155084703029e+00 3.222712104926402e+00 -1.738610216455941e-02
|
||
|
1.70000 1.75000 5.247463140664646e-02 -2.417988332210629e-01 4.184516305391707e-01 -3.286782911983433e-01
|
||
|
1.75000 1.80000 4.138973403554144e-02 -2.024187573511333e-01 3.691498868594192e-01 -3.034487226520622e-01
|
||
|
1.80000 1.85000 3.215373979480181e-02 -1.677796340850818e-01 3.236325784616098e-01 -2.819987062390355e-01
|
||
|
1.85000 1.90000 2.453858969842185e-02 -1.375313665357136e-01 2.813327725257544e-01 -2.595356597851041e-01
|
||
|
1.90000 1.95000 1.833291134547744e-02 -1.113446067315265e-01 2.424024235579890e-01 -2.373451813610433e-01
|
||
|
1.95000 2.00000 1.334201892012595e-02 -8.888445323593544e-02 2.068006463538324e-01 -2.150774608590778e-01
|
||
|
2.00000 2.05000 9.387913191606374e-03 -6.981746955699526e-02 1.745390272249707e-01 -1.928461406380608e-01
|
||
|
2.05000 2.10000 6.309281514239290e-03 -5.380991288928370e-02 1.456121061292617e-01 -1.705464613721417e-01
|
||
|
2.10000 2.15000 3.961497827426731e-03 -4.052780073664852e-02 1.200301369234403e-01 -1.484838180037579e-01
|
||
|
2.15000 2.20000 2.216622655652441e-03 -2.963841567933271e-02 9.775756422287672e-02 -1.255413900910150e-01
|
||
|
2.20000 2.25000 9.634031084816148e-04 -2.080421968272761e-02 7.892635570922438e-02 -1.084694919005729e-01
|
||
|
2.25000 2.30000 1.069493271307261e-04 -1.372510530105949e-02 6.265593192413850e-02 -9.726796122991717e-02
|
||
|
2.30000 2.35000 -4.348246032656403e-04 -8.189021817870037e-03 4.806573773965098e-02 -8.518713262425977e-02
|
||
|
2.35000 2.40000 -7.347597413880483e-04 -4.021351538586868e-03 3.528766784601194e-02 -7.334155568090961e-02
|
||
|
2.40000 2.45000 -8.567758431624753e-04 -1.042646421592505e-03 2.428643449387554e-02 -6.143427002336409e-02
|
||
|
2.45000 2.50000 -8.558713617603320e-04 9.252400026198263e-04 1.507129399037088e-02 -4.953856756025432e-02
|
||
|
2.50000 2.55000 -7.781234475984456e-04 2.060830144955004e-03 7.640508856332755e-03 -3.765824103363492e-02
|
||
|
2.55000 2.60000 -6.606879483390684e-04 2.542444222836017e-03 1.991772701287537e-03 -2.570482756656544e-02
|
||
|
2.60000 2.65000 -5.317994088898687e-04 2.548835286215528e-03 -1.863951433697299e-03 -1.402838592489455e-02
|
||
|
2.65000 2.70000 -4.107710714039477e-04 2.257227248409091e-03 -3.968209322431474e-03 -1.317143921876119e-03
|
||
|
2.70000 2.75000 -3.079948752798059e-04 1.850527736751870e-03 -4.165780910712893e-03 4.485805565001779e-03
|
||
|
2.75000 2.80000 -2.253222150233697e-04 1.467593187418096e-03 -3.492910075962629e-03 3.380432902578371e-03
|
||
|
2.80000 2.85000 -1.602522767295493e-04 1.143655426591172e-03 -2.985845140575875e-03 3.309949500198561e-03
|
||
|
2.85000 2.90000 -1.101203745639054e-04 8.698955337850720e-04 -2.489352715546088e-03 2.962168311284778e-03
|
||
|
2.90000 2.95000 -7.247870862460654e-05 6.431765245650998e-04 -2.045027468853373e-03 2.688689008461565e-03
|
||
|
2.95000 3.00000 -4.509636494242716e-05 4.588389452432234e-04 -1.641724117584136e-03 2.395299947811178e-03
|
||
|
3.00000 3.05000 -2.595931548074999e-05 3.126312830933941e-04 -1.282429125412461e-03 2.107248032378177e-03
|
||
|
3.05000 3.10000 -1.327041813556420e-05 2.001927307949846e-04 -9.663419205557353e-04 1.817757293903293e-03
|
||
|
3.10000 3.15000 -5.449416735466368e-06 1.171917184436855e-04 -6.936783264702398e-04 1.528684702378205e-03
|
||
|
3.15000 3.20000 -1.132941041660431e-06 5.928902106449816e-05 -4.643756211135099e-04 1.239378346095322e-03
|
||
|
3.20000 3.25000 8.254932520426240e-07 2.214679654886194e-05 -2.784688691992107e-04 9.505889018959294e-04
|
||
|
3.25000 3.30000 1.355484519224685e-06 1.429326393160384e-06 -1.358805339148218e-04 6.599655741165718e-04
|
||
|
3.30000 3.35000 1.169745200860223e-06 -7.208985192447493e-06 -3.688569779733638e-05 3.761608685790339e-04
|
||
|
3.35000 3.40000 7.641018053168840e-07 -8.076348457838366e-06 1.953843248951901e-05 6.691555764810890e-05
|
||
|
3.40000 3.45000 4.174949083547779e-07 -5.620638526525659e-06 2.957576613673531e-05 -7.251351401367443e-05
|
||
|
3.45000 3.50000 2.013382081186231e-07 -3.206913267954676e-06 1.869873903468409e-05 -4.217009809769055e-05
|
||
|
3.50000 3.55000 8.246813004538846e-08 -1.653315100218950e-06 1.237322432003053e-05 -3.713603249874663e-05
|
||
|
3.55000 3.60000 2.609343177217406e-08 -6.945129119564997e-07 6.802819445218554e-06 -2.576461327646738e-05
|
||
|
3.60000 3.65000 5.154258127836982e-09 -2.074655670081480e-07 2.938127453748426e-06 -1.443325823048606e-05
|
||
|
3.65000 3.70000 3.221411329898933e-10 -2.190225836195113e-08 7.731387191755245e-07 -1.959419372104012e-05 2.991606470214968e-04 -1.857135493073565e-03
|
||
|
<Documentation>
|
||
|
<General>
|
||
|
<Identifier>H-O.skf</Identifier>
|
||
|
<Author>Maximilian Kubillus (kubillus@kit.edu)</Author>
|
||
|
<Creation>2015, Jan. 20</Creation>
|
||
|
<Element1>H</Element1>
|
||
|
<Element2>O</Element2>
|
||
|
<Md5sum>06d5e2b4d70f25363c97f60ad9c4b2b8</Md5sum>
|
||
|
<Svn_Id>$Id: H-O.skf 4884 2015-07-21 11:47:07Z aradi $</Svn_Id>
|
||
|
<Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-O.skf $</Svn_URL>
|
||
|
<Compatibility>
|
||
|
<Partner Identifier="H-H.skf">
|
||
|
<Element1>H</Element1>
|
||
|
<Md5sum>c5aab1a95fc9619ea78071d63571ed22</Md5sum>
|
||
|
<SvnLoc>trunk/skful/3ob</SvnLoc>
|
||
|
</Partner>
|
||
|
<Partner Identifier="O-O.skf">
|
||
|
<Element1>O</Element1>
|
||
|
<Md5sum>a4ccee463dcef9092caa072542d6558e</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>
|
||
|
<Basis atom="2">
|
||
|
<Shells>2s 2p</Shells>
|
||
|
<Exponents>0.50 1.26 3.17 8.00</Exponents>
|
||
|
<Power>3</Power>
|
||
|
<Potential>2.0</Potential>
|
||
|
<Density>6.0</Density>
|
||
|
<Wavefunction>2.5 2.5</Wavefunction>
|
||
|
<HubbDerivative>-0.1575</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>
|