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-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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