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Tetraethynylmethane: a semi-empirical molecular orbital study

โœ Scribed by J.F. Capitani


Book ID
113258252
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
184 KB
Volume
332
Category
Article
ISSN
0166-1280

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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