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Assessment of SAPT(DFT) with meta-GGA functionals

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cris.lastimport.scopus2024-02-12T20:23:44Z
dc.abstract.enThis work examines the suitability of meta-GGA functionals for symmetry-adapted perturbation theory (SAPT) calculations. The assessment is based on the term-by-term comparison with the benchmark SAPT variant based on coupled-cluster singles and doubles description of monomers, SAPT(CCSD). Testing systems include molecular complexes ranging from strong to weak and the He dimer. The following nonempirical meta-GGAs are examined: TPSS, revTPSS, MVS, SCAN, and SCAN0 with and without the asymptotic correction (AC) of the exchange-correlation potential. One range-separated meta-GGA functional, LC-PBETPSS, is also included. The AC-corrected pure meta-GGAs (with the exception of MVS) represent a definite progress in SAPT(DFT) compared to pure GGA, such as PBEAC, with their more consistent predictions of energy components. However, none of the meta-GGAs is better than the hybrid GGA approach SAPT(PBE0AC). The SAPT(DFT) electrostatic energy offers the most sensitive probe of the quality of the underlying DFT density. Both SCAN- and TPSS-based electrostatic energies agree with reference to within 5% or better which is an excellent result. We find that SCAN0 can be used in SAPT without the AC correction. The long-range corrected LC-PBETPSS is a reliable performer both for the components and total interaction energies.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorHapka, Michał
dc.contributor.authorChałasiński, Grzegorz
dc.contributor.authorModrzejewski, Marcin
dc.contributor.authorSzczęśniak, Małgorzata M.
dc.date.accessioned2024-01-24T16:57:11Z
dc.date.available2024-01-24T16:57:11Z
dc.date.copyright2020-04-15
dc.date.issued2020
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number5
dc.description.versionFINAL_PUBLISHED
dc.description.volume26
dc.identifier.doi10.1007/S00894-020-4340-9
dc.identifier.issn1610-2940
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/101219
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.pages102
dc.rightsCC-BY
dc.sciencecloudnosend
dc.subject.enDFT-SAPT
dc.subject.enDispersion energy
dc.subject.enElectrostatic energy
dc.subject.enExchange repulsion
dc.subject.enIntermolecular interactions
dc.subject.enMeta-GGA
dc.subject.enSAPT(DFT)
dc.subject.enSymmetry-adapted perturbation theory
dc.titleAssessment of SAPT(DFT) with meta-GGA functionals
dc.typeJournalArticle
dspace.entity.typePublication