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.
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页码：189 / 205
页数：17
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