OPTIMIZATION AND CHARACTERIZATION OF THE LOWEST ENERGY POINT ON A CONICAL INTERSECTION USING AN MC-SCF LAGRANGIAN

被引：181

作者：

RAGAZOS, IN

ROBB, MA

BERNARDI, F

OLIVUCCI, M

机构：

[1] UNIV LONDON KINGS COLL, DEPT CHEM, LONDON WC2R 2LS, ENGLAND

[2] UNIV BOLOGNA, DIPARTIMENTO CHIM G CIAMICIAN, I-40126 BOLOGNA, ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 197卷 / 03期

关键词：

D O I：

10.1016/0009-2614(92)85758-3

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 method is presented, in the context of MC-SCF theory, for the optimization of the lowest energy point of a conical intersection of two potential energy surfaces that does not require the use of Berry's phase condition. The technique uses existing methodology of quantum chemistry (analytical gradients) and does not require the determination of the Lagrange multiplier. The significance of the two constraints is discussed and a numerical demonstration is given.

引用

页码：217 / 223

页数：7

共 28 条

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