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Geometry optimization in ab initio molecular orbital theory

✍ Scribed by Dieter Poppinger

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 424 KB
Volume: 34
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)85286-9

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✦ Synopsis

A gradient optimization procedure has been used to calculate equilibrium geometries for several small molecules in the framework of ab initio molecular orbital theory. The gradient method was found to be faster and more reliable than two direcl search procedures.

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