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New developments in CNDO molecular orbital theory

✍ Scribed by Archana DasGupta; Sigeru Huzinaga


Publisher
Springer
Year
1974
Tongue
English
Weight
523 KB
Volume
35
Category
Article
ISSN
1432-2234

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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.