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Rapid geometry optimization for semi-empirical molecular orbital methods

✍ Scribed by J.W. McIver Jr.; A. Komornicki

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 770 KB
Volume: 10
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)80294-4

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✦ Synopsis

For semi-empirical molecular orbital methods, the gradient of the potential energy can be calculated with negligiiIe additional computational expense. This allows powerful minimization methods to be used to ahdate the geometries of large molecules The particular minimization method used is shown to conserVe molecular symmetry and its efficiency is compared to that of a method which does not use the gradient.

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