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. / Aquilante, Francesco; Pedersen, Thomas; Lindh, Roland; Roos, Björn; Sánchez de Merás, Alfredo; Koch, Henrik.

I: Journal of Chemical Physics, Vol. 129, Nr. 2, 2008, s. 024113-1-024113-8.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Harvard

Aquilante, F, Pedersen, T, Lindh, R, Roos, B, Sánchez de Merás, A & Koch, H 2008, 'Accurate ab initio density fitting for multiconfigurational self-consistent field methods.', Journal of Chemical Physics, vol. 129, nr. 2, s. 024113-1-024113-8. https://doi.org/10.1063/1.2953696

APA

Aquilante, F., Pedersen, T., Lindh, R., Roos, B., Sánchez de Merás, A., & Koch, H. (2008). Accurate ab initio density fitting for multiconfigurational self-consistent field methods. Journal of Chemical Physics, 129(2), 024113-1-024113-8. https://doi.org/10.1063/1.2953696

CBE

Aquilante F, Pedersen T, Lindh R, Roos B, Sánchez de Merás A, Koch H. 2008. Accurate ab initio density fitting for multiconfigurational self-consistent field methods. Journal of Chemical Physics. 129(2):024113-1-024113-8. https://doi.org/10.1063/1.2953696

MLA

Vancouver

Aquilante F, Pedersen T, Lindh R, Roos B, Sánchez de Merás A, Koch H. Accurate ab initio density fitting for multiconfigurational self-consistent field methods. Journal of Chemical Physics. 2008;129(2):024113-1-024113-8. https://doi.org/10.1063/1.2953696

Author

Aquilante, Francesco ; Pedersen, Thomas ; Lindh, Roland ; Roos, Björn ; Sánchez de Merás, Alfredo ; Koch, Henrik. / Accurate ab initio density fitting for multiconfigurational self-consistent field methods. I: Journal of Chemical Physics. 2008 ; Vol. 129, Nr. 2. s. 024113-1-024113-8.

RIS

TY - JOUR

T1 - Accurate ab initio density fitting for multiconfigurational self-consistent field methods.

AU - Aquilante, Francesco

AU - Pedersen, Thomas

AU - Lindh, Roland

AU - Roos, Björn

AU - Sánchez de Merás, Alfredo

AU - Koch, Henrik

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

PY - 2008

Y1 - 2008

N2 - 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.

AB - 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.

U2 - 10.1063/1.2953696

DO - 10.1063/1.2953696

M3 - Article

VL - 129

SP - 024113-1-024113-8

JO - Journal of Chemical Physics

T2 - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -