Artykuł w czasopiśmie
Brak miniatury
Licencja
ClosedAccessDostęp zamknięty
 

Dispersion energy of symmetry-adapted perturbation theory from the explicitly correlated F12 approach

Uproszczony widok
cris.lastimport.scopus2024-02-12T19:51:58Z
dc.abstract.enMethods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently bound complexes from the A24 data set [J. Řezáč and P. Hobza, J. Chem. Theory Comput. 2013, 9, 2151] using standard orbital basis sets aug-ccpVXZ supplemented with auxiliary aug-cc-pVXZ_OPTRI sets. For near equilibrium geometries, it is possible to recover the dispersion energy with average relative errors consistently smaller than 0.1% (with respect to the CBS extrapolated limit estimated from regular orbital calculations). This level of accuracy is achieved already in the basis set of a triple-ζ quality, when a Slater-type correlation factor exp(−0.9r12) is combined with variant C of the F12 approach. The explicitly correlated approach clearly outperforms regular orbital calculations in the basis set of quintuple-ζ quality (average relative errors of 1%).
dc.affiliationUniwersytet Warszawski
dc.contributor.authorPrzybytek, Michał
dc.date.accessioned2024-01-24T22:07:22Z
dc.date.available2024-01-24T22:07:22Z
dc.date.issued2018
dc.description.financeNie dotyczy
dc.description.number10
dc.description.volume14
dc.identifier.doi10.1021/ACS.JCTC.8B00470
dc.identifier.issn1549-9618
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/105013
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemical Theory and Computation
dc.relation.pages5105-5117
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleDispersion energy of symmetry-adapted perturbation theory from the explicitly correlated F12 approach
dc.typeJournalArticle
dspace.entity.typePublication