A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning in the associated response equation

A direct implementation of the reduced multiplication scheme of the Rys-Gauss quadrature in the computation of the second-order geometric derivatives for MCSCF wavefunctions is presented. Characteristics unique to this implementation are simultaneous evaluation of first- and second-order two-electro...

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Bibliographic Details
Published in:Molecular physics 1999-02, Vol.96 (4), p.617-628
Main Authors: Bernhardsson, Anders, Lindh, Roland, Olsen, Jeppe, Fulscher, Markus
Format: Article
Language:English
Subjects:
Chemistry
Kemi
NATURAL SCIENCES
NATURVETENSKAP
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Summary:A direct implementation of the reduced multiplication scheme of the Rys-Gauss quadrature in the computation of the second-order geometric derivatives for MCSCF wavefunctions is presented. Characteristics unique to this implementation are simultaneous evaluation of first- and second-order two-electron integral derivatives, compact representation of intermediate elements and efficient prescreening. Finally, a novel technique for the preconditioning of the response equations is reported. Applications sizing up to 510 basis functions are included in the presentation.
ISSN:0026-8976
1362-3028
1362-3028
DOI:10.1080/00268979909482998