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Improved convergence in orbital localization methods

✍ Scribed by Ronnie Barr; Harold Basch

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
534 KB
Volume
32
Category
Article
ISSN
0009-2614

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✦ Synopsis

A new method for choosing the rotation angle in the usual indirect localization promdure consisting of the itemtie use of 2 X 2 rotation matices is suggested. Cakulation~ reported here obtaining the localized orbit& of the water mole-cuIe show this new method to converge much more ,quickly and to a significantly better numerical value of the LouItiatio,criterion than previous methods.

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