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

Aquilante, Francesco LU ; Pedersen, Thomas LU ; Lindh, Roland LU ; Roos, Björn LU ; Sánchez de Merás, Alfredo and Koch, Henrik (2008) In Journal of Chemical Physics 129(2). p.1-024113
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-mu-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... (More)
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-mu-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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
129
issue
2
pages
1 - 024113
publisher
American Institute of Physics
external identifiers
  • wos:000257629100014
  • pmid:18624522
  • scopus:47349113219
ISSN
0021-9606
DOI
10.1063/1.2953696
language
English
LU publication?
yes
id
11682956-447e-4416-90db-404f14867412 (old id 1181188)
date added to LUP
2008-10-15 09:41:58
date last changed
2017-09-17 04:58:41
@article{11682956-447e-4416-90db-404f14867412,
  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-mu-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.},
  author       = {Aquilante, Francesco and Pedersen, Thomas and Lindh, Roland and Roos, Björn and Sánchez de Merás, Alfredo and Koch, Henrik},
  issn         = {0021-9606},
  language     = {eng},
  number       = {2},
  pages        = {1--024113},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Accurate ab initio density fitting for multiconfigurational self-consistent field methods.},
  url          = {http://dx.doi.org/10.1063/1.2953696},
  volume       = {129},
  year         = {2008},
}