Size-consistent self-consistent configuration interaction from a complete active space : Excited states
NAGIOS: RODERIC FUNCIONANDO

Size-consistent self-consistent configuration interaction from a complete active space : Excited states

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Size-consistent self-consistent configuration interaction from a complete active space : Excited states

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dc.contributor.author Ben Amor, N.
dc.contributor.author Maynau, D.
dc.contributor.author Sánchez Marín, José
dc.contributor.author Nebot Gil, Ignacio José
dc.contributor.author Evangelisti, Stefano
dc.date.accessioned 2010-07-28T11:49:08Z
dc.date.available 2010-07-28T11:49:08Z
dc.date.issued 1998
dc.identifier.uri http://hdl.handle.net/10550/16700
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000109000019008275000001&idtype=cvips&prog=normal&doi=10.1063/1.477489 en
dc.source BEN AMOR, N. ; MAYNAU, D. ; SANCHEZ MARÍN, J. NEBOT GIL, I. ; EVANGELISTI, S. Size-consistent self-consistent configuration interaction from a complete active space: Excited states. En: Journal of Chemical Physics, 1998, vol. 109, no. 19 en
dc.subject Excited states ; Configuration interactions en
dc.title Size-consistent self-consistent configuration interaction from a complete active space : Excited states 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 10.1063/1.477489 en
dc.description.abstractenglish The self-consistent size consistent on a complete active space singly and doubly configuration interaction (SC)2CAS-SDCI method is applied to excited states. The (SC)2 correction is performed on a closed shell state, and the excited states are obtained by diagonalization of the dressed matrix. A theoretical justification of the transferability of the improvement concerning the dressing state to all roots of the matrix is presented. The method is tested by three tests on the spectrum of small molecules. en
dc.description.private sanchezm@uv.es ; nebot@uv.es en

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