DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, In-Koo | ko |
dc.contributor.author | Lee, Yoon-Sup | ko |
dc.date.accessioned | 2015-01-29T07:31:14Z | - |
dc.date.available | 2015-01-29T07:31:14Z | - |
dc.date.created | 2014-12-19 | - |
dc.date.created | 2014-12-19 | - |
dc.date.issued | 2014-10 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.141, no.16 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/193922 | - |
dc.description.abstract | We 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.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | COUPLED-CLUSTER METHOD | - |
dc.subject | CONVERGENT BASIS-SETS | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.subject | MOLECULAR SPINORS | - |
dc.subject | PROGRAM PACKAGE | - |
dc.subject | SCF METHOD | - |
dc.subject | PSEUDOPOTENTIALS | - |
dc.subject | 4-COMPONENT | - |
dc.subject | DIRAC | - |
dc.subject | FORMULATION | - |
dc.title | 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 | - |
dc.type | Article | - |
dc.identifier.wosid | 000344589700008 | - |
dc.identifier.scopusid | 2-s2.0-84908297593 | - |
dc.type.rims | ART | - |
dc.citation.volume | 141 | - |
dc.citation.issue | 16 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1063/1.4898153 | - |
dc.contributor.localauthor | Lee, Yoon-Sup | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | COUPLED-CLUSTER METHOD | - |
dc.subject.keywordPlus | CONVERGENT BASIS-SETS | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | MOLECULAR SPINORS | - |
dc.subject.keywordPlus | PROGRAM PACKAGE | - |
dc.subject.keywordPlus | SCF METHOD | - |
dc.subject.keywordPlus | PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | 4-COMPONENT | - |
dc.subject.keywordPlus | DIRAC | - |
dc.subject.keywordPlus | FORMULATION | - |
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