Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential

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dc.contributor.authorKim, In-Kooko
dc.contributor.authorLee, Yoon-Supko
dc.date.accessioned2015-01-29T07:31:14Z-
dc.date.available2015-01-29T07:31:14Z-
dc.date.created2014-12-19-
dc.date.created2014-12-19-
dc.date.issued2014-10-
dc.identifier.citationJOURNAL OF CHEMICAL PHYSICS, v.141, no.16-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10203/193922-
dc.description.abstractWe report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.-
dc.languageEnglish-
dc.publisherAMER INST PHYSICS-
dc.subjectCOUPLED-CLUSTER METHOD-
dc.subjectCONVERGENT BASIS-SETS-
dc.subjectELECTRONIC-STRUCTURE-
dc.subjectMOLECULAR SPINORS-
dc.subjectPROGRAM PACKAGE-
dc.subjectSCF METHOD-
dc.subjectPSEUDOPOTENTIALS-
dc.subject4-COMPONENT-
dc.subjectDIRAC-
dc.subjectFORMULATION-
dc.titleTwo-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential-
dc.typeArticle-
dc.identifier.wosid000344589700008-
dc.identifier.scopusid2-s2.0-84908297593-
dc.type.rimsART-
dc.citation.volume141-
dc.citation.issue16-
dc.citation.publicationnameJOURNAL OF CHEMICAL PHYSICS-
dc.identifier.doi10.1063/1.4898153-
dc.contributor.localauthorLee, Yoon-Sup-
dc.type.journalArticleArticle-
dc.subject.keywordPlusCOUPLED-CLUSTER METHOD-
dc.subject.keywordPlusCONVERGENT BASIS-SETS-
dc.subject.keywordPlusELECTRONIC-STRUCTURE-
dc.subject.keywordPlusMOLECULAR SPINORS-
dc.subject.keywordPlusPROGRAM PACKAGE-
dc.subject.keywordPlusSCF METHOD-
dc.subject.keywordPlusPSEUDOPOTENTIALS-
dc.subject.keywordPlus4-COMPONENT-
dc.subject.keywordPlusDIRAC-
dc.subject.keywordPlusFORMULATION-
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