DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, In-Koo | ko |
dc.contributor.author | Park, Young-Choon | ko |
dc.contributor.author | Kim, Hyung-Jun | ko |
dc.contributor.author | Lee, Yoon-Sup | ko |
dc.date.accessioned | 2013-03-11T02:33:32Z | - |
dc.date.available | 2013-03-11T02:33:32Z | - |
dc.date.created | 2012-04-18 | - |
dc.date.created | 2012-04-18 | - |
dc.date.issued | 2012-02 | - |
dc.identifier.citation | CHEMICAL PHYSICS, v.395, no.1, pp.115 - 121 | - |
dc.identifier.issn | 0301-0104 | - |
dc.identifier.uri | http://hdl.handle.net/10203/98048 | - |
dc.description.abstract | We 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.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.subject | EFFECTIVE CORE POTENTIALS | - |
dc.subject | ACTIVE SPACE CONCEPT | - |
dc.subject | ABINITIO PSEUDOPOTENTIALS | - |
dc.subject | MOLECULAR CALCULATIONS | - |
dc.subject | GROUND-STATE | - |
dc.subject | TLH | - |
dc.subject | RN | - |
dc.subject | INCLUSION | - |
dc.subject | OPERATORS | - |
dc.subject | ATOMS | - |
dc.title | Spin-orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods | - |
dc.type | Article | - |
dc.identifier.wosid | 000300523900014 | - |
dc.identifier.scopusid | 2-s2.0-84857060406 | - |
dc.type.rims | ART | - |
dc.citation.volume | 395 | - |
dc.citation.issue | 1 | - |
dc.citation.beginningpage | 115 | - |
dc.citation.endingpage | 121 | - |
dc.citation.publicationname | CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1016/j.chemphys.2011.05.002 | - |
dc.embargo.liftdate | 9999-12-31 | - |
dc.embargo.terms | 9999-12-31 | - |
dc.contributor.localauthor | Lee, Yoon-Sup | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Spin-orbit coupling | - |
dc.subject.keywordAuthor | Electron correlation | - |
dc.subject.keywordAuthor | Two-component calculation | - |
dc.subject.keywordAuthor | Configuration interaction | - |
dc.subject.keywordAuthor | Coupled-cluster method | - |
dc.subject.keywordPlus | EFFECTIVE CORE POTENTIALS | - |
dc.subject.keywordPlus | ACTIVE SPACE CONCEPT | - |
dc.subject.keywordPlus | ABINITIO PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | MOLECULAR CALCULATIONS | - |
dc.subject.keywordPlus | GROUND-STATE | - |
dc.subject.keywordPlus | TLH | - |
dc.subject.keywordPlus | RN | - |
dc.subject.keywordPlus | INCLUSION | - |
dc.subject.keywordPlus | OPERATORS | - |
dc.subject.keywordPlus | ATOMS | - |
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