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dc.creatorDupuis, Micheles
dc.creatorMárquez Cruz, Antonio Marciales
dc.date.accessioned2016-11-15T08:59:20Z
dc.date.available2016-11-15T08:59:20Z
dc.date.issued2001
dc.identifier.citationDupuis, M. y Márquez Cruz, A.M. (2001). The rys quadrature revisited: a novel formulation for the efficient computation of electron repulsion integrals over gaussian functions. Journal of Chemical Physics, 114 (5), 2067-2078.
dc.identifier.issn0021-9606es
dc.identifier.urihttp://hdl.handle.net/11441/48573
dc.description.abstractA novel formulation of the Rys quadrature algorithm for the calculation of the electron repulsion integrals over Gaussian basis functions is presented. The new algorithm is specifically designed for high contractions. As for the original Rys quadrature algorithm, the new algorithm is very efficient for high angular momentum functions. In addition it is also equally efficient for low angular momentum functions. The new algorithm takes unique advantage of (1) the numerical Rys quadrature methodology in (2) dealing with charge distributions a la McMurchie-Davidson and in (3) scaling integral blocks as a means of transferring angular momentum a la Gill-Head-Gordon-Pople. An analysis of the algorithm suggests very favorable floating-point operation countses
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Institute of Physics Publising LLCes
dc.relation.ispartofJournal of Chemical Physics, 114 (5), 2067-2078.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.titleThe rys quadrature revisited: a novel formulation for the efficient computation of electron repulsion integrals over gaussian functionses
dc.typeinfo:eu-repo/semantics/articlees
dc.type.versioninfo:eu-repo/semantics/publishedVersiones
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Físicaes
dc.relation.publisherversionhttps://dx.doi.org/10.1063/1.1336541es
dc.identifier.doi10.1063/1.1336541
idus.format.extent12es
dc.journaltitleJournal of Chemical Physicses
dc.publication.volumen114es
dc.publication.issue5es
dc.publication.initialPage2067es
dc.publication.endPage2078es
dc.identifier.idushttps://idus.us.es/xmlui/handle/11441/48573

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