GLOBAL OPTIMIZATION OF MOLECULAR-GEOMETRY - A NEW AVENUE INVOLVING THE USE OF METROPOLIS SIMULATED ANNEALING

被引：14

作者：

DUTTA, P

MAJUMDAR, D

BHATTACHARYYA, SP

机构：

[1] Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 181卷 / 04期

关键词：

D O I：

10.1016/0009-2614(91)80073-7

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：

The viability of what has been known as the Metropolis simulated-annealing method (MSAM) in the optimization of molecular geometry is tested. The ability of MSAM to seek out the global energy minimum on a potential energy hypersurface with multiple minima is demonstrated in model calculations.

引用

收藏

页码：293 / 297

页数：5

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