Selected dissociation‐ and correlation‐consistent configuration interaction by a perturbative criterion
NAGIOS: RODERIC FUNCIONANDO

Selected dissociation‐ and correlation‐consistent configuration interaction by a perturbative criterion

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Selected dissociation‐ and correlation‐consistent configuration interaction by a perturbative criterion

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dc.contributor.author Merchán Bonete, Manuela
dc.contributor.author González Luque, Remedios
dc.contributor.author Nebot Gil, Ignacio José
dc.date.accessioned 2010-06-08T09:54:34Z
dc.date.available 2010-06-08T09:54:34Z
dc.date.issued 1990
dc.identifier.uri http://hdl.handle.net/10550/12868
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000093000001000495000001&idtype=cvips&prog=normal&doi= en
dc.source MERCHAN, M. ; GONZÁLEZ LUQUE, R. ; NEBOT, I. Selected dissociation‐ and correlation‐consistent configuration interaction by a perturbative criterion. En: Journal of Chemical Physics, 1990, vol. 93, no. 1 en
dc.subject Configuration Interaction ; Electronic Structure ; Dissociation Energy ; Perturbation Theory ; Diatomic Molecules ; Polyatomic Molecules en
dc.title Selected dissociation‐ and correlation‐consistent configuration interaction by a perturbative criterion en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.459549 en
dc.description.abstractenglish We propose a perturbative criterion to select the most important dissociation‐ or correlation‐consistent type of contributions to perform generalized valence bond‐configuration interaction (GVB‐CI) calculations, dissociation‐consistent configuration interaction (DCCI) or correlation‐consistent configuration interaction (CCCI) approach, respectively. The procedure presented is computationally less demanding than the CCCI proposed by Goddard and co‐workers. To ensure the distance consistency of the MOs used, the nonvalence virtual orbitals are obtained by a projection technique. The results obtained for a few test calculations show the ability of the suggested approach to get close results to full CI, DCCI, and CCCI values using a small CI expansion. It seems to be a promising way to treat correlation changes in large molecular systems which would be inaccessible by other methods. en
dc.description.private Manuela.Merchan@uv.es ; Ignacio.Nebot@uv.es en

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