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
-
- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 4813
- DOI 10.1016/S0009-2614(02)02025-0
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299541
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