A QUASI-NEWTON ALGORITHM FOR 1ST-ORDER SADDLE-POINT LOCATION

被引：177

作者：

CULOT, P ^{[1
]}

DIVE, G ^{[1
]}

NGUYEN, VH ^{[1
]}

GHUYSEN, JM ^{[1
]}

机构：

[1] FAC UNIV NAMUR,DEPT MATH,B-5000 NAMUR,BELGIUM

来源：

THEORETICA CHIMICA ACTA | 1992年 / 82卷 / 3-4期

关键词：

TRANSITION-STATE LOCATION; QUASI-NEWTON ALGORITHM;

D O I：

10.1007/BF01113251

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 algorithm for the location of a transition-state structure on an energy hypersurface is proposed. The method is compared to three other quasi-Newton step calculations available in literature. Numerical results derived from several examples are compared to those obtained by the two algorithms implemented in the Gaussian package.

引用

页码：189 / 205

页数：17

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