The integral‐direct coupled cluster singles and doubles model
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The integral‐direct coupled cluster singles and doubles model

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The integral‐direct coupled cluster singles and doubles model

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dc.contributor.author Koch, Henrik
dc.contributor.author Sánchez de Merás, Alfredo
dc.contributor.author Helgaker, Trygve
dc.contributor.author Christiansen, Ove
dc.date.accessioned 2010-07-28T11:52:38Z
dc.date.available 2010-07-28T11:52:38Z
dc.date.issued 1996
dc.identifier.uri http://hdl.handle.net/10550/16706
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000104000011004157000001&idtype=cvips&prog=normal&doi=10.1063/1.471227 en
dc.source KOCH, Henrik ; SÁNCHEZ DE MERÁS, Alfredo ; HELGAKER, Trygve ; CHRISTIANSEN, Ove. The integral‐direct coupled cluster singles and doubles model. En: Journal of Chemical Physics, 1996, vol. 104, no. 11 en
dc.subject Close Coupling Approximation ; Algorithms ; Cluster Model ; Electronic Structure ; Molecular Orbital Method ; Symmetry Groups en
dc.title The integral‐direct coupled cluster singles and doubles model 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 10.1063/1.471227 en
dc.description.abstractenglish An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) model using a direct atomic integral technique is presented. The minimal number of n6 processes has been implemented for the most time consuming terms and point group symmetry is used to further reduce operation counts and memory requirements. The significantly increased application range of the CCSD method is illustrated with sample calculations on several systems with more than 500 basis functions. Furthermore, we present the basic trends of an open ended algorithm and discuss the use of integral prescreening. en
dc.description.private sanchez@uv.es en

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