Spin-orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods

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dc.contributor.authorKim, In-Kooko
dc.contributor.authorPark, Young-Choonko
dc.contributor.authorKim, Hyung-Junko
dc.contributor.authorLee, Yoon-Supko
dc.date.accessioned2013-03-11T02:33:32Z-
dc.date.available2013-03-11T02:33:32Z-
dc.date.created2012-04-18-
dc.date.created2012-04-18-
dc.date.issued2012-02-
dc.identifier.citationCHEMICAL PHYSICS, v.395, no.1, pp.115 - 121-
dc.identifier.issn0301-0104-
dc.identifier.urihttp://hdl.handle.net/10203/98048-
dc.description.abstractWe studied convergence characteristics of relativistic effective core potential (RECP) based configuration interaction (CI) and coupled-cluster (CC) schemes in terms of spin-orbit coupling and electron correlation. The relativistic correlated methods can be divided into Kramers restricted (KR) and spin-orbit (SO) methods which differ by the stage of spin-orbit treatment: the KR method employs two-component Kramers restricted Hartree-Fock (HF) spinors as the one-electron basis in which spin-orbit coupling is included, whereas the SO method is based on one-component molecular orbitals generated from scalar relativistic HF and the spin-orbit interaction is then entered in post-HF step. The KR method is usually superior to the SO method for molecules containing heavy elements since spin-orbit coupling is included from the HF step. A performance calibration of the SO method against the KR method is performed by computations of the ground state energies and equilibrium bond lengths of MH (M = Tl, Pb, Bi, Po, and At). Spin-orbit coupling of each molecule was systematically increased by adjusting the spin-orbit operator of RECP to investigate its impact on the SO method. Although KRCI and SOCI converged to the same full-CI limit, for the strong spin-orbit coupling SOCI required higher levels of correlation compared to KRCI to account for the orbital relaxation effect. SOCC, in contrast, was able to recover both spin-orbit interaction and electron correlation in CC steps regardless of the spin-orbit strength, implying that SOCC could be the reliable and efficient relativistic ab initio method for moderate sized molecules containing heavy elements. (C) 2011 Elsevier B.V. All rights reserved.-
dc.languageEnglish-
dc.publisherELSEVIER SCIENCE BV-
dc.subjectEFFECTIVE CORE POTENTIALS-
dc.subjectACTIVE SPACE CONCEPT-
dc.subjectABINITIO PSEUDOPOTENTIALS-
dc.subjectMOLECULAR CALCULATIONS-
dc.subjectGROUND-STATE-
dc.subjectTLH-
dc.subjectRN-
dc.subjectINCLUSION-
dc.subjectOPERATORS-
dc.subjectATOMS-
dc.titleSpin-orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods-
dc.typeArticle-
dc.identifier.wosid000300523900014-
dc.identifier.scopusid2-s2.0-84857060406-
dc.type.rimsART-
dc.citation.volume395-
dc.citation.issue1-
dc.citation.beginningpage115-
dc.citation.endingpage121-
dc.citation.publicationnameCHEMICAL PHYSICS-
dc.identifier.doi10.1016/j.chemphys.2011.05.002-
dc.embargo.liftdate9999-12-31-
dc.embargo.terms9999-12-31-
dc.contributor.localauthorLee, Yoon-Sup-
dc.type.journalArticleArticle-
dc.subject.keywordAuthorSpin-orbit coupling-
dc.subject.keywordAuthorElectron correlation-
dc.subject.keywordAuthorTwo-component calculation-
dc.subject.keywordAuthorConfiguration interaction-
dc.subject.keywordAuthorCoupled-cluster method-
dc.subject.keywordPlusEFFECTIVE CORE POTENTIALS-
dc.subject.keywordPlusACTIVE SPACE CONCEPT-
dc.subject.keywordPlusABINITIO PSEUDOPOTENTIALS-
dc.subject.keywordPlusMOLECULAR CALCULATIONS-
dc.subject.keywordPlusGROUND-STATE-
dc.subject.keywordPlusTLH-
dc.subject.keywordPlusRN-
dc.subject.keywordPlusINCLUSION-
dc.subject.keywordPlusOPERATORS-
dc.subject.keywordPlusATOMS-
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