Second-order Brillouin-Wigner perturbation theory: size-extensivity correction

Basit Öğe Kaydı
dc.authoridAksu, Huseyin/0000-0001-9463-3236
dc.contributor.authorAksu, Huseyin
dc.date.accessioned2025-01-27T20:23:07Z
dc.date.available2025-01-27T20:23:07Z
dc.date.issued2012
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractSize-extensivity correction to second-order Brillouin-Wigner perturbation theory is derived and implemented. For the size-extensivity correction, renormalization term is obtained by modifying the non-physical term in the denominator of the second-order Brillouin-Wigner formulae. We have achieved improved results. The method is illustrated in a series calculations on H2O, BH, HOF, Be and Ne using three different basis sets, and the results are then compared with corresponding coupled cluster double and second-order MOller-Plesset perturbation theory.
dc.identifier.doi10.1007/s00214-012-1285-9
dc.identifier.issn1432-881X
dc.identifier.issn1432-2234
dc.identifier.issue11
dc.identifier.scopus2-s2.0-84867589618
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1007/s00214-012-1285-9
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22124
dc.identifier.volume131
dc.identifier.wosWOS:000312076200003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofTheoretical Chemistry Accounts
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectMany electron theory
dc.subjectSize-extensivity correction
dc.subjectMOller-Plesset perturbation theory
dc.subjectBrillouin-Wigner perturbation theory
dc.subjectRenormalization term
dc.titleSecond-order Brillouin-Wigner perturbation theory: size-extensivity correction
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu