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A direct derivative MC-SCF procedure

1996; Elsevier BV; Volume: 250; Issue: 3-4 Linguagem: Inglês

10.1016/0009-2614(96)00027-9

1873-4448

Naoko Yamamoto, Thom Vreven, Michael A. Robb, Michael J. Frisch, H. Bernhard Schlegel,

Molecular spectroscopy and chirality

A direct method for the computation of energy second derivatives, and first derivatives which require the solution of the coupled perturbed MC-SCF equations, is presented. The two-electron derivative integral transformation is formulated in terms of 3/4 transformed integrals. The optimum strategy for the solution of the CP-MCSCF linear equations involves the solution in a Krylov space that involves all the right-hand sides. The feasibility of the method is demonstrated in a computation on the excited states of indene, styrene and octatetraene.