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dc.contributor.authorHapka, Michał
dc.contributor.authorModrzejewski, Marcin
dc.contributor.authorChałasiński, Grzegorz
dc.contributor.authorSzczęśniak, Małgorzata
dc.contributor.authorRajchel, Łukasz
dc.date.accessioned2014-10-22T07:53:39Z
dc.date.available2014-10-22T07:53:39Z
dc.date.issued2014-10-07
dc.identifier.citationdoi:10.1063/1.4896608pl_PL
dc.identifier.other10.1063/1.4896608
dc.identifier.urihttps://depot.ceon.pl/handle/123456789/5544
dc.description.abstractThe aim of this study is to present a performance test of optimally tuned long-range corrected (LRC) functionals applied to the symmetry-adapted perturbation theory (SAPT). In the present variant, the second-order energy components are evaluated at the coupled level of theory. We demonstrate that the generalized Kohn-Sham (GKS) description of monomers with optimally tuned LRC functionals may be essential for the quality of SAPT interaction energy components. This is connected to the minimization of a many-electron self-interaction error and exemplified by two model systems: polyacetylenes of increasing length and stretching of He+3 . Next we provide a comparison of SAPT approaches based on Kohn-Sham and GKS description of the monomers. We show that LRC leads to results better or comparable with the hitherto prevailing asymptotically corrected functionals. Finally, we discuss the advantages and possible limitations of SAPT based on LRC functionals.pl_PL
dc.description.sponsorshipFNP MPD Programme; MNiSW N204 248440; NSF CHE-1152474; A. v. Humboldt Foundationpl_PL
dc.language.isoenpl_PL
dc.publisherAIP Publishingpl_PL
dc.rightsCreative Commons Uznanie autorstwa na tych samych warunkach 3.0 Polska
dc.rights.urihttp://creativecommons.org/licenses/by-sa/3.0/pl/legalcode
dc.subjectintermolecular interactionspl_PL
dc.subjectdensity functional theorypl_PL
dc.subjectrange-separationpl_PL
dc.titleTuned range-separated hybrid functionals in the symmetry-adapted perturbation theorypl_PL
dc.typeinfo:eu-repo/semantics/articlepl_PL
dc.contributor.organizationFaculty of Chemistry, University of Warsawpl_PL
dc.contributor.organizationFaculty of Chemistry, University of Duisburg-Essenpl_PL
dc.contributor.organizationDepartment of Chemistry, Oakland Universitypl_PL
dc.description.epersonŁukasz Rajchel
dc.rights.DELETETHISFIELDinfo:eu-repo/semantics/openAccess


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Creative Commons Uznanie autorstwa na tych samych warunkach 3.0 Polska
Except where otherwise noted, this item's license is described as Creative Commons Uznanie autorstwa na tych samych warunkach 3.0 Polska