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A direct implementa...
A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning in the associated response equation
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Bernhardsson, Anders (författare)
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- Lindh, Roland, 1958- (författare)
- Department of Theoretical Chemistry, Lund University
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Olsen, Jeppe (författare)
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Fülscher, Markus (författare)
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(creator_code:org_t)
- Informa UK Limited, 1999
- 1999
- Engelska.
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Ingår i: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 96:4, s. 617-628
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Chemistry
- Kemi
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