A flexible nudged elastic band program for optimization of minimum energy pathways using ab initio electronic structure methods

被引：27

作者：

Alfonso, DR

Jordan, KD ^{[1
]}

机构：

[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

[2] Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USA

[3] Natl Energy Technol Lab, Pittsburgh, PA 15232 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2003年 / 24卷 / 08期

关键词：

reaction pathway exploration; nudged elastic band; transition state structure; minimum energy path; driver program;

D O I：

10.1002/jcc.10233

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A driver program for carrying out nudged elastic band optimizations of minimum energy reaction pathways is described. This approach allows for the determination of minimum energy pathways using only energies and gradient information. The driver code has been interfaced with the GAUSSIAN 98 program. Applications to two isomerization reactions and to a cluster model for H-2 desorption from the Si(100)-2x1 surface are presented. (C) 2003 Wiley Periodicals, Inc.

引用

收藏

页码：990 / 996

页数：7

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