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Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties


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dc.contributorFilip Pawlowski, flp0008@auburn.eduen_US
dc.creatorPawlowski, Filip
dc.creatorOlsen, Jeppe
dc.creatorJorgensen, Poul
dc.date.accessioned2020-05-20T14:49:42Z
dc.date.available2020-05-20T14:49:42Z
dc.date.created2019
dc.identifier10.1063/1.5053622en_US
dc.identifier.urihttps://aip.scitation.org/doi/abs/10.1063/1.5053622en_US
dc.identifier.urihttp://hdl.handle.net/11200/49806
dc.description.abstractThe theoretical foundation has been developed for establishing whether cluster perturbation (CP) series for the energy, molecular properties, and excitation energies are convergent or divergent and for using a two-state model to describe the convergence rate and convergence patterns of the higher-order terms in the CP series. To establish whether the perturbation series are convergent or divergent, a fictitious system is introduced, for which the perturbation is multiplied by a complex scaling parameter z. The requirement for convergent perturbation series becomes that the energy or molecular property, including an excitation energy, for the fictitious system is an analytic, algebraic function of z that has no singularities when the norm vertical bar z vertical bar is smaller than one. Examples of CP series for the energy and molecular properties, including excitation energies, are also presented, and the two-state model is used for the interpretation of the convergence rate and the convergence patterns of the higher-order terms in these series. The calculations show that the perturbation series effectively become a two-state model at higher orders. Published under license by AIP Publishing.en_US
dc.formatPDFen_US
dc.publisherAMER INST PHYSICSen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.subjectBASIS-SETS; PLESSET; DIVERGENCE; SPACE; NEONen_US
dc.titleCluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular propertiesen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume150en_US
dc.citation.issue13en_US
dc.citation.spage134111en_US
dc.description.statusPublisheden_US
dc.creator.orcid0000-0002-5928-2140en_US

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