✦ LIBER ✦

Geometry optimization by simulated annealing

✍ Scribed by Robert A. Donnelly

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 394 KB
Volume: 136
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80250-6

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✦ Synopsis

Simulated annealing is shown to be effective in locating good local minima in a simple geometry-optimization problem. Extensions to problems involving small clusters of molecules is straightforward, as is its use in geometry optimization within a single molecule. The simplicity of the technique recommends its closer investigation in molecular structure applications.

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