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An orbital localization criterion based on the theory of “fuzzy” atoms

✍ Scribed by Diego R. Alcoba; Luis Lain; Alicia Torre; Roberto C. Bochicchio

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
111 KB
Volume
27
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of “fuzzy” atoms. Our approach has several advantages over other schemes: it is computationally inexpensive, preserves the σ/π‐separability in planar systems and provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and atomic occupancies. The corresponding algorithm has been implemented and its efficiency tested on selected molecular systems. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 596–608, 2006

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