DC Field | Value | Language |
---|---|---|
dc.contributor.author | Cho, WK | ko |
dc.contributor.author | Choi, YJ | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-03-07T06:10:17Z | - |
dc.date.available | 2013-03-07T06:10:17Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2005 | - |
dc.identifier.citation | MOLECULAR PHYSICS, v.103, no.6-8, pp.925 - 929 | - |
dc.identifier.issn | 0026-8976 | - |
dc.identifier.uri | http://hdl.handle.net/10203/89564 | - |
dc.description.abstract | Two-component relativistic effective core potential (RECP) approaches are employed to derive spin-orbit energies from the energy difference of spin-orbit two-component RECP and spin averaged RECP calculations. These spin-orbit energies include both the spin-orbit splitting of open-shell species and the higher order spin-orbit contributions for all species. The present spin-orbit energies, which can be estimated from the single reference configuration calculations at various levels of theory such as Hartree-Fock and coupled-cluster methods, are utilized as additional correction terms in the Gaussian-2 (G2) theory for Br and I containing species. The improvement in reaction energies due to the present scheme is similar to those reported for other types of spin-orbit calculations based on multireference configuration interaction calculations. The present scheme straightforwardly provides spin-orbit correction terms for the compounded methods such as the G2 theory. Even the spin-orbit corrections at the HF level are reliable enough to improve the performance of the G2 theory, reducing the error to the chemical accuracy (+/- 0.1 eV or 2 kcal mol(-1)) that is the target prescribed in G2 theory. | - |
dc.language | English | - |
dc.publisher | TAYLOR FRANCIS LTD | - |
dc.subject | ATOMS GA-KR | - |
dc.subject | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject | EFFECTIVE CORE POTENTIALS | - |
dc.subject | MOLECULES | - |
dc.subject | EXTENSION | - |
dc.subject | OPERATORS | - |
dc.subject | CA | - |
dc.title | The spin-orbit energy estimated from two-component spin-orbit calculations as correction terms for the Gaussian-2 (G2) theory | - |
dc.type | Article | - |
dc.identifier.wosid | 000228583300019 | - |
dc.identifier.scopusid | 2-s2.0-27944456439 | - |
dc.type.rims | ART | - |
dc.citation.volume | 103 | - |
dc.citation.issue | 6-8 | - |
dc.citation.beginningpage | 925 | - |
dc.citation.endingpage | 929 | - |
dc.citation.publicationname | MOLECULAR PHYSICS | - |
dc.identifier.doi | 10.1080/00268970412331333564 | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Cho, WK | - |
dc.contributor.nonIdAuthor | Choi, YJ | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | ATOMS GA-KR | - |
dc.subject.keywordPlus | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject.keywordPlus | EFFECTIVE CORE POTENTIALS | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | EXTENSION | - |
dc.subject.keywordPlus | OPERATORS | - |
dc.subject.keywordPlus | CA | - |
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