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Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies


Metadata FieldValueLanguage
dc.contributorFilip Pawlowski, flp0008@auburn.eduen_US
dc.creatorBaudin, Pablo
dc.creatorPawlowski, Filip
dc.creatorBykov, Dmytro
dc.creatorLiakh, Dimitry
dc.creatorKristensen, Kasper
dc.creatorOlsen, Jeppe
dc.creatorJorgensen, Poul
dc.date.accessioned2020-05-07T18:27:41Z
dc.date.available2020-05-07T18:27:41Z
dc.date.created2019
dc.identifier10.1063/1.5046935en_US
dc.identifier.urihttps://aip.scitation.org/doi/abs/10.1063/1.5046935en_US
dc.identifier.urihttp://hdl.handle.net/11200/49798
dc.description.abstractThe cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS(D) model. The third-order model, CPS(D-3), provides excitation energies of coupled cluster singles and doubles (CCSD) quality in the sense that the difference between CPS(D-3) and CCSD excitation energies is of the same size or smaller than the effect of adding triples corrections to CCSD excitation energies. We further show that the third-order corrections can be efficiently implemented, in particular, when the resolution of the identity approximation is used for integrals. We also show that the CPS(D-3) excitation energies can be determined for system sizes that are far beyond what can be considered in conventional CCSD excitation energy calculations. 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.subjectCONFIGURATION-INTERACTION SINGLES; POLARIZATION PROPAGATOR; TRANSITION-PROBABILITIES; ELECTRONIC-STRUCTURE; RESPONSE FUNCTIONS; EXCITED-STATES; WAVE-FUNCTION; BASIS-SETS; 3RD-ORDER; MODELen_US
dc.titleCluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energiesen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume150en_US
dc.citation.issue13en_US
dc.citation.spage134110en_US
dc.description.statusPublisheden_US
dc.creator.orcid0000-0002-5928-2140en_US

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