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Molecular multibond dissociation with small complete active space augmented by correlation density functionals

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cris.lastimport.scopus2024-02-12T20:09:18Z
dc.abstract.enMolecular multibond dissociation displays a variety of electron correlation effects posing a challenge for theoretical description. We propose a CASΠ(M)DFT approach, which includes these effects in an efficient way by combining the complete active space self-consistent field method with density functional theory (DFT). Within CASΠ(M)DFT, a small complete active space (CAS) accounts for the long-range intrabond and middle-range interbond nondynamic correlation in the stretched bonds. The common short-range dynamic correlation is calculated with the Lee–Yang–Parr (LYP) correlation DFT functional corrected for the suppression of dynamic correlation with nondynamic correlation. The remaining middle-range interbond dynamic correlation is evaluated with the modified LYP functional of the bond densities. As a result, CASΠ(M)DFT potential energy curves (PECs) calculated in the relatively small triple-zeta basis closely reproduce the benchmark complete basis set PECs for the following prototype multibonded molecules: N2, CO, H2O, and C2.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorHapka, Michał
dc.contributor.authorPernal, Katarzyna
dc.contributor.authorGritsenko, Oleg
dc.date.accessioned2024-01-25T12:53:28Z
dc.date.available2024-01-25T12:53:28Z
dc.date.issued2020
dc.description.financePublikacja bezkosztowa
dc.description.number20
dc.description.volume152
dc.identifier.doi10.1063/5.0009253
dc.identifier.issn0021-9606
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/112873
dc.identifier.weblinkhttp://aip.scitation.org/doi/pdf/10.1063/5.0009253
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemical Physics
dc.relation.pages204118
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleMolecular multibond dissociation with small complete active space augmented by correlation density functionals
dc.typeJournalArticle
dspace.entity.typePublication