DC Field | Value | Language |
---|---|---|
dc.contributor.author | Jung, Yousung | ko |
dc.contributor.author | Lochan, RC | ko |
dc.contributor.author | Dutoi, AD | ko |
dc.contributor.author | Head-Gordon, M | ko |
dc.date.accessioned | 2013-03-04T08:57:36Z | - |
dc.date.available | 2013-03-04T08:57:36Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2004-11 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.121, no.20, pp.9793 - 9802 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/82250 | - |
dc.description.abstract | A simplified approach to treating the electron correlation energy is suggested in which only the alpha-beta component of the second order Moller-Plesset energy is evaluated, and then scaled by an empirical factor which is suggested to be 1.3. This scaled opposite-spin second order energy (SOS-MP2), where MP2 is Moller-Plesset theory, yields results for relative energies and derivative properties that are statistically improved over the conventional MP2 method. Furthermore, the SOS-MP2 energy can be evaluated without the fifth order computational steps associated with MP2 theory, even without exploiting any spatial locality. A fourth order algorithm is given for evaluating the opposite spin MP2 energy using auxiliary basis expansions, and a Laplace approach, and timing comparisons are given. (C) 2004 American Institute of Physics. | - |
dc.language | English | - |
dc.publisher | Amer Inst Physics | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | CONSISTENT BASIS-SETS | - |
dc.subject | PERTURBATION-THEORY | - |
dc.subject | WAVE-FUNCTIONS | - |
dc.subject | MP2 | - |
dc.subject | PREDICTION | - |
dc.subject | RESOLUTION | - |
dc.subject | MOLECULES | - |
dc.subject | KINETICS | - |
dc.subject | HYDROGEN | - |
dc.title | Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method | - |
dc.type | Article | - |
dc.identifier.wosid | 000225042700004 | - |
dc.identifier.scopusid | 2-s2.0-10844228090 | - |
dc.type.rims | ART | - |
dc.citation.volume | 121 | - |
dc.citation.issue | 20 | - |
dc.citation.beginningpage | 9793 | - |
dc.citation.endingpage | 9802 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1063/1.1809602 | - |
dc.contributor.localauthor | Jung, Yousung | - |
dc.contributor.nonIdAuthor | Lochan, RC | - |
dc.contributor.nonIdAuthor | Dutoi, AD | - |
dc.contributor.nonIdAuthor | Head-Gordon, M | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | CONSISTENT BASIS-SETS | - |
dc.subject.keywordPlus | PERTURBATION-THEORY | - |
dc.subject.keywordPlus | WAVE-FUNCTIONS | - |
dc.subject.keywordPlus | MP2 | - |
dc.subject.keywordPlus | PREDICTION | - |
dc.subject.keywordPlus | RESOLUTION | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | KINETICS | - |
dc.subject.keywordPlus | HYDROGEN | - |
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