A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning in the associated response equation
1999 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 96, no 4, 617-628 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
1999. Vol. 96, no 4, 617-628 p.
IdentifiersURN: urn:nbn:se:uu:diva-143924DOI: 10.1080/00268979909482998ISI: 000078821300017OAI: oai:DiVA.org:uu-143924DiVA: diva2:394396