DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Inkoo | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-06-07T08:04:49Z | - |
dc.date.available | 2013-06-07T08:04:49Z | - |
dc.date.created | 2013-05-07 | - |
dc.date.created | 2013-05-07 | - |
dc.date.issued | 2013-01 | - |
dc.identifier.citation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.34, no.1, pp.179 - 187 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.uri | http://hdl.handle.net/10203/173837 | - |
dc.description.abstract | We describe newly developed software named KPACK for relativistic electronic structure computation of molecules containing heavy elements that enables the two-component ab initio calculations in Kramers restricted and unrestricted formalisms in the framework of the relativistic effective core potential (RECP). The spin-orbit coupling as relativistic effect enters into the calculation at the Hartree-Fock (HP) stage and hence, is treated in a variational manner to generate two-component molecular spinors as one-electron wavefunctions for use in the correlated methods. As correlated methods, KPACK currently provides the two-component second-order Moller-Plesset perturbation theory (MP2), configuration interaction (CI) and complete-active-space self-consistent field (CASSCF) methods. Test calculations were performed for the ground states of group-14 elements, for which the spin-orbit coupling greatly influences the determination of term symbols. A categorization of three procedures is suggested for the two-component methods on the basis of spin-orbit coupling manifested in the HF level. | - |
dc.language | English | - |
dc.publisher | KOREAN CHEMICAL SOC | - |
dc.subject | EFFECTIVE CORE POTENTIALS | - |
dc.subject | SPIN-ORBIT OPERATORS | - |
dc.subject | COUPLED-CLUSTER METHODS | - |
dc.subject | TIME-REVERSAL SYMMETRY | - |
dc.subject | HARTREE-FOCK METHOD | - |
dc.subject | SPACE SCF METHOD | - |
dc.subject | CONFIGURATION-INTERACTION | - |
dc.subject | MOLECULAR SPINORS | - |
dc.subject | POLYATOMIC-MOLECULES | - |
dc.subject | HEAVY-ATOMS | - |
dc.title | KPACK: Relativistic Two-component Ab Initio Electronic Structure Program Package | - |
dc.type | Article | - |
dc.identifier.wosid | 000316430100033 | - |
dc.identifier.scopusid | 2-s2.0-84872899171 | - |
dc.type.rims | ART | - |
dc.citation.volume | 34 | - |
dc.citation.issue | 1 | - |
dc.citation.beginningpage | 179 | - |
dc.citation.endingpage | 187 | - |
dc.citation.publicationname | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.identifier.doi | 10.5012/bkcs.2013.34.1.179 | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Kim, Inkoo | - |
dc.description.isOpenAccess | Y | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Electronic structure program | - |
dc.subject.keywordAuthor | Relativistic quantum chemistry | - |
dc.subject.keywordAuthor | Two-component method | - |
dc.subject.keywordAuthor | Relativistic effective core potential | - |
dc.subject.keywordAuthor | Group-14 elements | - |
dc.subject.keywordPlus | EFFECTIVE CORE POTENTIALS | - |
dc.subject.keywordPlus | SPIN-ORBIT OPERATORS | - |
dc.subject.keywordPlus | COUPLED-CLUSTER METHODS | - |
dc.subject.keywordPlus | TIME-REVERSAL SYMMETRY | - |
dc.subject.keywordPlus | HARTREE-FOCK METHOD | - |
dc.subject.keywordPlus | SPACE SCF METHOD | - |
dc.subject.keywordPlus | CONFIGURATION-INTERACTION | - |
dc.subject.keywordPlus | MOLECULAR SPINORS | - |
dc.subject.keywordPlus | POLYATOMIC-MOLECULES | - |
dc.subject.keywordPlus | HEAVY-ATOMS | - |
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