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Article: The orbital-specific-virtual local coupled cluster singles and doubles method

TitleThe orbital-specific-virtual local coupled cluster singles and doubles method
Authors
Issue Date2012
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 2012, v. 136 n. 14, p. Article no. 144105 How to Cite?
AbstractWe extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref. [J. Yang, Y. Kurashige, F. R. Manby and G. K. L. Chan, J. Chem. Phys. 134, 044123 (2011)], to local coupled cluster singles and doubles theory (OSV-LCCSD). The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAOLCCSD) described recently, [H.-J. Werner and M. Schütz, J. Chem. Phys. 135, 144116 (2011)]. By comparison of both methods we find that the compact representation of the amplitudes in the OSV approach affords various advantages, including smaller computational time requirements (for comparable accuracy), as well as a more systematic control of the error through a single energy threshold. Overall, the OSV-LCCSD approach together with an MP2 correction yields small domain errors in practical calculations. The applicability of the OSV-LCCSD is demonstrated for molecules with up to 73 atoms and realistic basis sets (up to 2334 basis functions).
Persistent Identifierhttp://hdl.handle.net/10722/231084
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959

 

DC FieldValueLanguage
dc.contributor.authorYang, J-
dc.contributor.authorChan, GKL-
dc.contributor.authorManby, FR-
dc.contributor.authorSchütz, M-
dc.contributor.authorWerner, HJ-
dc.date.accessioned2016-09-02T04:51:32Z-
dc.date.available2016-09-02T04:51:32Z-
dc.date.issued2012-
dc.identifier.citationJournal of Chemical Physics, 2012, v. 136 n. 14, p. Article no. 144105-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/231084-
dc.description.abstractWe extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref. [J. Yang, Y. Kurashige, F. R. Manby and G. K. L. Chan, J. Chem. Phys. 134, 044123 (2011)], to local coupled cluster singles and doubles theory (OSV-LCCSD). The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAOLCCSD) described recently, [H.-J. Werner and M. Schütz, J. Chem. Phys. 135, 144116 (2011)]. By comparison of both methods we find that the compact representation of the amplitudes in the OSV approach affords various advantages, including smaller computational time requirements (for comparable accuracy), as well as a more systematic control of the error through a single energy threshold. Overall, the OSV-LCCSD approach together with an MP2 correction yields small domain errors in practical calculations. The applicability of the OSV-LCCSD is demonstrated for molecules with up to 73 atoms and realistic basis sets (up to 2334 basis functions).-
dc.languageeng-
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp-
dc.relation.ispartofJournal of Chemical Physics-
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.-
dc.rightsAfter publication: Copyright (year) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in (citation of published article) and may be found at (URL/link for published article abstract). Before publication: The following article has been submitted to/accepted by [Name of Journal]. After it is published, it will be found at (URL/link to the entry page of the journal).-
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.titleThe orbital-specific-virtual local coupled cluster singles and doubles method-
dc.typeArticle-
dc.identifier.emailYang, J: junyang4711@gmail.com-
dc.identifier.authorityYang, J=rp02186-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.3696963-
dc.identifier.scopuseid_2-s2.0-84859970263-
dc.identifier.volume136-
dc.identifier.issue14-
dc.identifier.spageArticle no. 144105-
dc.identifier.epageArticle no. 144105-
dc.publisher.placeUnited States-

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