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Symmetrized systematic molecular fragmentation model and its application for molecular properties

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dc.abstract.enA novel molecular fragmentation method is proposed, which is based on the Systematic Molecular Fragmentation (SMF) model of Collins [Phys. Chem. Chem. Phys. 21, 7744 (2012)]. In comparison to the original SMF model, which produces large fragments for branched molecules, sizes of fragments in the new scheme correspond exactly to the requested fragmentation level, which in turn allows for cheaper calculations at advanced electron-correlated levels of theory. Additionally, the new approach treats a local bonding pattern around branching points in a symmetric way at cost of the introduction of fractional weights for some fragments. Numerical tests of the new method, denoted as Symmetrized SMF, show that already the third level of fragmentation reproduces molecular energies and dipole moments accurately enough for tested molecules. A hybrid model for the SSMF with conjunction of the Hartree–Fock and Møller-Plesset theories has been proposed, where the nonbonding interactions are calculated with Symmetry-Adapted Perturbation Theory.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorKorona, Tatiana
dc.contributor.authorMasoumifeshani, Emran
dc.date.accessioned2024-01-26T09:25:45Z
dc.date.available2024-01-26T09:25:45Z
dc.date.copyright2021-05-28
dc.date.issued2021
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.versionFINAL_PUBLISHED
dc.description.volume1202
dc.identifier.doi10.1016/J.COMPTC.2021.113303
dc.identifier.issn2210-271X
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/121241
dc.identifier.weblinkhttps://api.elsevier.com/content/article/PII:S2210271X21001614?httpAccept=text/xml
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofComputational and Theoretical Chemistry
dc.relation.pages113303
dc.rightsCC-BY-NC-ND
dc.sciencecloudnosend
dc.subject.enElectron-correlated methods
dc.subject.enIntermolecular interactions
dc.subject.enMolecular fragmentation
dc.subject.enSymmetry-adapted perturbation theory
dc.titleSymmetrized systematic molecular fragmentation model and its application for molecular properties
dc.typeJournalArticle
dspace.entity.typePublication