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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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.uri http://hdl.handle.net/10550/2379
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000129000002024113000001&idtype=cvips&prog=normal&doi=10.1063/1.2953696 en
dc.source 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.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 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 10.1063/1.2953696 en
dc.description.abstractenglish 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
dc.description.private Alfredo.Sanchez@uv.es en

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