TRANSITION-STATE OPTIMIZATIONS BY TRUST-REGION IMAGE MINIMIZATION

被引：149

作者：

HELGAKER, T

机构：

[1] Department of Chemistry, University of Oslo, N-0315 Oslo 3

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 182卷 / 05期

关键词：

D O I：

10.1016/0009-2614(91)90115-P

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 new method for optimizing transition states is presented. The method combines Smith's image function with trust-region minimization. Calculations on HCN and C2H6 illustrate the usefulness of the method for ab initio potential energy surfaces. It is found that second-order image optimizations of transition states are as fast as conventional minimizations.

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页码：503 / 510

页数：8

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