Communication: a new approach to dual-basis second-order Mo̸ller–Plesset calculations

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dc.contributor.authorDeng, Jia
dc.contributor.authorGill, Peter M. W.
dc.date.accessioned2015-09-17T02:05:41Z
dc.date.available2015-09-17T02:05:41Z
dc.date.issued2011
dc.date.updated2016-02-24T08:13:09Z
dc.description.abstractWe describe a hierarchy of approximations (MP2[x]) that allow one to estimate second-order Møller-Plesset (MP2) energies in a large basis set from small-basis calculations. The most cost-effective approximation, MP2[K], is significantly cheaper than full MP2 but numerical tests on small atoms and molecules indicate that it is nonetheless accurate. We conclude that MP2[K] is an attractive level of theory for large systems.
dc.description.sponsorshipP.M.W.G. thanks the Australian Research Council for funding (Grant No. DP0771978) and NCI for an allocation of supercomputer resources. J.D. thanks the ANU/RSC for a PhD scholarship.en_AU
dc.identifier.issn0021-9606en_AU
dc.identifier.urihttp://hdl.handle.net/1885/15506
dc.publisherAmerican Institute of Physics
dc.relationhttp://purl.org/au-research/grants/arc/DP0771978
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 17/09/15).
dc.rightsCopyright 2011 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 (Deng, Jia, and Peter MW Gill. "Communication: A new approach to dual-basis second-order Møller–Plesset calculations." The Journal of chemical physics 134.8 (2011): 081103.) and may be found at https://dx.doi.org/10.1063/1.3556705.
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Basis sets; Large system; New approaches; Numerical tests; Second orders
dc.titleCommunication: a new approach to dual-basis second-order Mo̸ller–Plesset calculations
dc.typeJournal article
local.bibliographicCitation.issue8en_AU
local.bibliographicCitation.lastpage4
local.bibliographicCitation.startpage081103en_AU
local.contributor.affiliationDeng, Jia, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.affiliationGill, Peter, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.authoremailpeter.gill@anu.edu.auen_AU
local.contributor.authoruidu4387914en_AU
local.description.notesImported from ARIESen_AU
local.identifier.absfor030701en_AU
local.identifier.absseo970103en_AU
local.identifier.ariespublicationf2965xPUB1368en_AU
local.identifier.citationvolume134en_AU
local.identifier.doi10.1063/1.3556705en_AU
local.identifier.essn1089-7690en_AU
local.identifier.scopusID2-s2.0-79952091130
local.identifier.thomsonID000287811300003
local.identifier.uidSubmittedByu3488905en_AU
local.publisher.urlhttps://www.aip.org/en_AU
local.type.statusPublished Versionen_AU

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