✦ LIBER ✦

Global optimization of molecular geometry: A new avenue involving the use of Metropolis simulated annealing

✍ Scribed by P. Dutta; D. Majumdar; S.P. Bhattacharyya

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 371 KB
Volume: 181
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)80073-7

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✦ Synopsis

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 m model calculations.