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Semi-empirical molecular orbital computations

โœ Scribed by L. G. Vanquickenborne; S. P. McGlynn

Book ID
104791192
Publisher
Springer
Year
1968
Tongue
English
Weight
663 KB
Volume
9
Category
Article
ISSN
1432-2234

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Rapid geometry optimization for semi-emp
Rapid geometry optimization for semi-empirical molecular orbital methods
โœ J.W. McIver Jr.; A. Komornicki ๐Ÿ“‚ Article ๐Ÿ“… 1971 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 770 KB

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