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MP2[V] - A simple approximation to second-order møller-plesset perturbation theory

Deng, Jia; Gilbert, Andrew; Gill, Peter

Description

We propose a simplified variant of the dual-basis MP2[K] scheme [ J. Chem. Phys. 2011, 134, 081103 ] that bootstraps a small-basis MP2 result to a large-basis one. This simplified method, which we call MP2[V], assumes the occupied orbitals are adequately

dc.contributor.authorDeng, Jia
dc.contributor.authorGilbert, Andrew
dc.contributor.authorGill, Peter
dc.date.accessioned2015-12-10T23:24:55Z
dc.identifier.issn1549-9618
dc.identifier.urihttp://hdl.handle.net/1885/67407
dc.description.abstractWe propose a simplified variant of the dual-basis MP2[K] scheme [ J. Chem. Phys. 2011, 134, 081103 ] that bootstraps a small-basis MP2 result to a large-basis one. This simplified method, which we call MP2[V], assumes the occupied orbitals are adequately
dc.publisherAmerican Chemical Society
dc.sourceJournal of Chemical Theory and Computation (JCTC)
dc.titleMP2[V] - A simple approximation to second-order møller-plesset perturbation theory
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume11
dc.date.issued2015
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationa383154xPUB1451
local.type.statusPublished Version
local.contributor.affiliationDeng, Jia, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationGilbert, Andrew, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationGill, Peter, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue4
local.bibliographicCitation.startpage1639
local.bibliographicCitation.lastpage1644
local.identifier.doi10.1021/acs.jctc.5b00147
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2015-12-10T10:51:19Z
local.identifier.scopusID2-s2.0-84927922413
CollectionsANU Research Publications

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