A DIRECT METHOD FOR THE LOCATION OF THE LOWEST ENERGY POINT ON A POTENTIAL SURFACE CROSSING

被引：619

作者：

BEARPARK, MJ ^{[1
]}

ROBB, MA ^{[1
]}

SCHLEGEL, HB ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 223卷 / 03期

关键词：

D O I：

10.1016/0009-2614(94)00433-1

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：

We present a method, which avoids the use of Lagrange multipliers, for the optimisation of the lowest energy point of the intersection of two potential energy surfaces. The efficiency of this unconstrained algorithm is demonstrated for the n - 2 intersection space of a conical intersection and the n - 1 intersection space of the crossing of two states of different spin multiplicity.

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页码：269 / 274

页数：6

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