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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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Tag: Branch: Tree: 51e5e80724
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${ item.name }
Create tag ${ searchTerm }
Create branch ${ searchTerm }
from '51e5e80724'
${ noResults }
CMMDE/examples/larutan/UreaAir/urea/O-H.skf

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First launching
2 years ago
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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 0.000000000000E+00 -3.270752139688E-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 0.000000000000E+00 3.518101246916E-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 0.000000000000E+00 -3.229114204132E-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 0.000000000000E+00 3.445354939885E-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 0.000000000000E+00 -3.186756987478E-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 0.000000000000E+00 3.372195534198E-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 0.000000000000E+00 -3.143704836754E-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 0.000000000000E+00 3.298653564012E-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 0.000000000000E+00 -3.099981668906E-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 0.000000000000E+00 3.224759179699E-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 0.000000000000E+00 -3.055611168433E-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 0.000000000000E+00 3.150542143316E-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 0.000000000000E+00 -3.010617358009E-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 0.000000000000E+00 3.076031825327E-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 0.000000000000E+00 -2.965025721375E-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 0.000000000000E+00 3.001257198944E-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 0.000000000000E+00 -2.918855699015E-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 0.000000000000E+00 2.926246836955E-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 0.000000000000E+00 -2.872133955939E-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 0.000000000000E+00 2.851028908192E-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 0.000000000000E+00 -2.824882907412E-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 0.000000000000E+00 2.775631174180E-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 0.000000000000E+00 -2.777124244641E-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 0.000000000000E+00 2.700080986240E-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 0.000000000000E+00 -2.728879583406E-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 0.000000000000E+00 2.624405282404E-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 0.000000000000E+00 -2.680239738128E-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 0.000000000000E+00 2.548630585364E-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 0.000000000000E+00 -2.631099727297E-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 0.000000000000E+00 2.472783000058E-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 0.000000000000E+00 -2.581476237624E-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 0.000000000000E+00 2.396888210984E-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 0.000000000000E+00 -2.531524447949E-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 0.000000000000E+00 2.320971480635E-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 0.000000000000E+00 -2.481198250938E-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 0.000000000000E+00 2.245057648069E-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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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 0.000000000000E+00 -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 0.000000000000E+00 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>O-H.skf</Identifier>
<Author>Maximilian Kubillus (kubillus@kit.edu)</Author>
<Creation>2015, Jan. 20</Creation>
<Element1>O</Element1>
<Element2>H</Element2>
<Md5sum>e513d89b71e217d4669e8ae2676724d7</Md5sum>
<Svn_Id>$Id: O-H.skf 4884 2015-07-21 11:47:07Z aradi $</Svn_Id>
<Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/O-H.skf $</Svn_URL>
<Compatibility>
<Partner Identifier="O-O.skf">
<Element1>O</Element1>
<Md5sum>a4ccee463dcef9092caa072542d6558e</Md5sum>
<SvnLoc>trunk/skful/3ob</SvnLoc>
</Partner>
<Partner Identifier="H-H.skf">
<Element1>H</Element1>
<Md5sum>c5aab1a95fc9619ea78071d63571ed22</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>2s 2p</Shells>
<Relativistic>no</Relativistic>
<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>
<Basis atom="2">
<Shells>1s</Shells>
<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>