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Article: The orbital-specific virtual local triples correction: OSV-L(T)

TitleThe orbital-specific virtual local triples correction: OSV-L(T)
Authors
Issue Date2013
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 2013, v. 138 n. 5, p. Article no. 054109 How to Cite?
AbstractA local method based on orbital specific virtuals (OSVs) for calculating the perturbative triples correction in local coupled cluster calculations is presented. In contrast to the previous approach based on projected atomic orbitals (PAOs), described by Schütz [J. Chem. Phys. 113, 9986 (2000)]10.1063/1.1323265, the new scheme works without any ad hoc truncations of the virtual space to domains. A single threshold defines the pair and triple specific virtual spaces completely and automatically. It is demonstrated that the computational cost of the method scales linearly with molecular size. Employing the recommended threshold a similar fraction of the correlation energy is recovered as with the original PAO method at a somewhat lower cost. A benchmark for 52 reactions demonstrates that for reaction energies the intrinsic accuracy of the coupled cluster with singles and doubles excitations and a perturbative treatment of triples excitations method can be reached by OSV-local coupled cluster theory with singles and doubles and perturbative triples, provided a MP2 correction is applied that accounts for basis set incompleteness errors as well as for remaining domain errors. As an application example the interaction energies of the guanine-cytosine dimers in the Watson-Crick and stacked arrangements are investigated at the level of local coupled cluster theory with singles and doubles and perturbative triples. Based on these calculations we propose new complete-basis-set-limit estimates for these interaction energies at this level of theory.
Persistent Identifierhttp://hdl.handle.net/10722/231083
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959

 

DC FieldValueLanguage
dc.contributor.authorSchütz, M-
dc.contributor.authorYang, J-
dc.contributor.authorChan, GKL-
dc.contributor.authorManby, FR-
dc.contributor.authorWerner, HK-
dc.date.accessioned2016-09-02T04:32:19Z-
dc.date.available2016-09-02T04:32:19Z-
dc.date.issued2013-
dc.identifier.citationJournal of Chemical Physics, 2013, v. 138 n. 5, p. Article no. 054109-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/231083-
dc.description.abstractA local method based on orbital specific virtuals (OSVs) for calculating the perturbative triples correction in local coupled cluster calculations is presented. In contrast to the previous approach based on projected atomic orbitals (PAOs), described by Schütz [J. Chem. Phys. 113, 9986 (2000)]10.1063/1.1323265, the new scheme works without any ad hoc truncations of the virtual space to domains. A single threshold defines the pair and triple specific virtual spaces completely and automatically. It is demonstrated that the computational cost of the method scales linearly with molecular size. Employing the recommended threshold a similar fraction of the correlation energy is recovered as with the original PAO method at a somewhat lower cost. A benchmark for 52 reactions demonstrates that for reaction energies the intrinsic accuracy of the coupled cluster with singles and doubles excitations and a perturbative treatment of triples excitations method can be reached by OSV-local coupled cluster theory with singles and doubles and perturbative triples, provided a MP2 correction is applied that accounts for basis set incompleteness errors as well as for remaining domain errors. As an application example the interaction energies of the guanine-cytosine dimers in the Watson-Crick and stacked arrangements are investigated at the level of local coupled cluster theory with singles and doubles and perturbative triples. Based on these calculations we propose new complete-basis-set-limit estimates for these interaction energies at this level of theory.-
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 triples correction: OSV-L(T)-
dc.typeArticle-
dc.identifier.emailYang, J: junyang4711@gmail.com-
dc.identifier.authorityYang, J=rp02186-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.4789415-
dc.identifier.pmid23406100-
dc.identifier.scopuseid_2-s2.0-84873697119-
dc.identifier.volume138-
dc.identifier.issue5-
dc.identifier.spageArticle no. 054109-
dc.identifier.epageArticle no. 054109-
dc.publisher.placeUnited States-

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