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A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning in the associated response equation
- Bernhardsson, Anders (author)
-
- Lindh, Roland, 1958- (author)
- Department of Theoretical Chemistry, Lund University
- Olsen, Jeppe (author)
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- Fülscher, Markus (author)
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- (creator_code:org_t)
- Informa UK Limited, 1999
- 1999
- English.
- In: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 96:4, s. 617-628
- Journal article (peer-reviewed)
Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Chemistry
- Kemi
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- art (subject category)
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- Uppsala University
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