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Accurate ab initio density fitting for multiconfigurational self-consistent field methods

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Accurate ab initio density fitting for multiconfigurational self-consistent field methods

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dc.contributor.author	Aquilante, Francesco
dc.contributor.author	Pedersen, Thomas Bondo
dc.contributor.author	Lindh, Roland
dc.contributor.author	Roos, Björn O.
dc.contributor.author	Sánchez de Merás, Alfredo
dc.contributor.author	Koch, Henrik
dc.date.accessioned	2010-05-06T09:17:05Z
dc.date.available	2010-05-06T09:17:05Z
dc.date.issued	2008
dc.identifier.citation	AQUILANTE, Francesco ; PEDERSEN, Thomas Bondo ; LINDH, Roland ; ROOS, Björn Olof ; SANCHEZ DE MERÁS, Alfredo ; KOCH, Henrik. Accurate ab initio density fitting for multiconfigurational self-consistent field methods. En: Journal of Chemical Physics, 2008, vol. 129	en
dc.identifier.uri	http://hdl.handle.net/10550/2379
dc.description.abstract	Using Cholesky decomposition and density fitting to approximate the electron repulsion integrals, an implementation of the complete active space self-consistent field (CASSCF) method suitable for large-scale applications is presented. Sample calculations on benzene, diaquo-tetra-μ-acetato-dicopper(II), and diuraniumendofullerene demonstrate that the Cholesky and density fitting approximations allow larger basis sets and larger systems to be treated at the CASSCF level of theory with controllable accuracy. While strict error control is an inherent property of the Cholesky approximation, errors arising from the density fitting approach are managed by using a recently proposed class of auxiliary basis sets constructed from Cholesky decomposition of the atomic electron repulsion integrals.	en_US
dc.language.iso	en	en
dc.subject	Ab initio calculations ; Density functional theory ; Organic compounds ; SCF calculations	en
dc.title	Accurate ab initio density fitting for multiconfigurational self-consistent field methods	en
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::FÍSICA::Química física	en
dc.identifier.doi	10.1063/1.2953696	en
dc.type.hasVersion	VoR	es_ES
dc.identifier.url	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000129000002024113000001&idtype=cvips&prog=normal&doi=10.1063/1.2953696	en