Improved coupled perturbed Hartree–Fock and Kohn–Sham convergence acceleration

Weber, Valéry; Daul, Claude

doi:10.1016/S0009-2614(02)02025-0

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Journal article

Improved coupled perturbed Hartree–Fock and Kohn–Sham convergence acceleration

Weber, Valéry Department of Chemistry, University of Fribourg, Switzerland
Daul, Claude Department of Chemistry, University of Fribourg, Switzerland

07.04.2003

Published in:

Chemical Physics Letters. - 2003, vol. 370(1-2), p. 99-105

English A derivative version of the well-known direct inversion in the iterative subspace (DIIS) algorithm is presented. The method is used to solve the coupled perturbed Hartree–Fock (CPHF) equation to obtain the first and second derivatives of the density matrix with respect to an external electric field which, in this case, leads to the electric molecular polarizability and hyperpolarizability. Some comparisons are presented and the method shows good convergences in almost all cases.

Faculty

Faculté des sciences et de médecine

Department

Département de Chimie

Language