DC Field | Value | Language |
---|---|---|
dc.contributor.author | Sodt, A | ko |
dc.contributor.author | Beran, GJO | ko |
dc.contributor.author | Jung, Yousung | ko |
dc.contributor.author | Austin, B | ko |
dc.contributor.author | Head-Gordon, M | ko |
dc.date.accessioned | 2013-03-07T16:05:11Z | - |
dc.date.available | 2013-03-07T16:05:11Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2006 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.2, no.2, pp.300 - 305 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.uri | http://hdl.handle.net/10203/90633 | - |
dc.description.abstract | We present an efficient implementation of the perfect pairing and imperfect pairing coupled-cluster methods, as well as their nuclear gradients, using the resolution of the identity approximation to calculate two-electron integrals. The perfect pairing and imperfect pairing equations may be solved rapidly, making integral evaluation the bottleneck step. The method's efficiency is demonstrated for a series of linear alkanes, for which we show significant speedups (of approximately a factor of 10) with negligible error. We also apply the imperfect pairing method to a model of a recently synthesized stable singlet biradicaloid based on a planar GeN-Ge-N ring, confirming its biradical character, which appears to be remarkably high. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | AUXILIARY BASIS-SETS | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.subject | AB-INITIO | - |
dc.subject | INTEGRAL APPROXIMATIONS | - |
dc.subject | RI-MP2 | - |
dc.subject | EFFICIENCY | - |
dc.subject | CHEMISTRY | - |
dc.subject | ENERGY | - |
dc.subject | MODEL | - |
dc.subject | FIELD | - |
dc.title | A fast implementation of perfect pairing and imperfect pairing using the resolution of the identity approximation | - |
dc.type | Article | - |
dc.identifier.wosid | 000236056600011 | - |
dc.identifier.scopusid | 2-s2.0-33748593588 | - |
dc.type.rims | ART | - |
dc.citation.volume | 2 | - |
dc.citation.issue | 2 | - |
dc.citation.beginningpage | 300 | - |
dc.citation.endingpage | 305 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.identifier.doi | 10.1021/ct050239b | - |
dc.contributor.localauthor | Jung, Yousung | - |
dc.contributor.nonIdAuthor | Sodt, A | - |
dc.contributor.nonIdAuthor | Beran, GJO | - |
dc.contributor.nonIdAuthor | Austin, B | - |
dc.contributor.nonIdAuthor | Head-Gordon, M | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | AUXILIARY BASIS-SETS | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | INTEGRAL APPROXIMATIONS | - |
dc.subject.keywordPlus | RI-MP2 | - |
dc.subject.keywordPlus | EFFICIENCY | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | MODEL | - |
dc.subject.keywordPlus | FIELD | - |
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