Dutta, P. ; Majumdar, D. ; Bhattacharyya, S. P. (1991) Global optimization of molecular geometry: a new avenue involving the use of metropolis simulated annealing Chemical Physics Letters, 181 (4). pp. 293-297. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(91)80073-7
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 2965 |
| Deposited On: | 09 Oct 2010 10:27 |
| Last Modified: | 20 May 2011 11:16 |
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