A direct derivative MC-SCF procedure

被引：239

作者：

Yamamoto, N

Vreven, T

Robb, MA

Frisch, MJ

Schlegel, HB

机构：

[1] LORENTZIAN INC,N HAVEN,CT 06473

[2] WAYNE STATE UNIV,DEPT CHEM,DETROIT,MI 48202

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 250卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(96)00027-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

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页码：373 / 378

页数：6

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