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Relationship between orthogonalization and orbital localization procedures

✍ Scribed by B. Lévy; G. Berthier

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
515 KB
Volume
12
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A condition for the equivalence of the Löwdin orthogonalization method and various localization methods is derived, taking the matrix elements of the localizing operator into consideration. In the example of the π atomic orbitals of benzene, it is shown that the “ultralocalized” functions defined in the Anderson fashion with help of the Boys minimum‐fluctuation criterion do not fulfill this condition, in contrast with a Ruedenberg‐type localization.

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