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Aquilante F, Pedersen TB, Lindh R, et al. Accurate ab initio density fitting for multiconfigurational self-consistent field methods. J Chem Phys. 2008;129(2):024113doi: 10.1063/1.2953696.
Aquilante, F., Pedersen, T. B., Lindh, R., Roos, B. O., Sánchez de Merás, A., & Koch, H. (2008). Accurate ab initio density fitting for multiconfigurational self-consistent field methods. The Journal of chemical physics, 129(2), 024113. https://doi.org/10.1063/1.2953696
Aquilante, Francesco, et al. "Accurate ab initio density fitting for multiconfigurational self-consistent field methods." The Journal of chemical physics vol. 129,2 (2008): 024113. doi: https://doi.org/10.1063/1.2953696
Aquilante F, Pedersen TB, Lindh R, Roos BO, Sánchez de Merás A, Koch H. Accurate ab initio density fitting for multiconfigurational self-consistent field methods. J Chem Phys. 2008 Jul 14;129(2):024113. doi: 10.1063/1.2953696. PMID: 18624522.
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J Chem Phys. 2008 Jul 14;129(2):024113. doi: 10.1063/1.2953696.

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

The Journal of chemical physics

Francesco Aquilante, Thomas Bondo Pedersen, Roland Lindh, Björn Olof Roos, Alfredo Sánchez de Merás, Henrik Koch

Affiliations

  1. Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124, S-221 00 Lund, Sweden. [email protected]

PMID: 18624522 DOI: 10.1063/1.2953696

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.

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