UPDATED HESSIAN MATRIX AND THE RESTRICTED STEP METHOD FOR LOCATING TRANSITION STRUCTURES

被引：203

作者：

BOFILL, JM

机构：

[1] Department de Química Orgànica, Universitat de Barcelona, Catalunya

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1994年 / 15卷 / 01期

关键词：

D O I：

10.1002/jcc.540150102

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A family of the updated Hessian matrices for locating transition structures is presented. An analysis and improvement of the restricted step algorithm described by Culot et al. is proposed. The efficiency of the latter method is compared with other well-established methods for locating transition structures. (C) 1994 by John Wiley and Sons, Inc.

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页码：1 / 11

页数：11

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