An orbital localization criterion based on the theory of "fuzzy" atoms

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 c...

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Bibliographic Details
Published in:Journal of computational chemistry 2006-04, Vol.27 (5), p.596-608
Main Authors: Alcoba, Diego R., Lain, Luis, Torre, Alicia, Bochicchio, Roberto C.
Format: Article
Language:English
Subjects:
"fuzzy" atoms
Algorithms
Atoms & subatomic particles
Chemistry
Computer Simulation
Mathematical Computing
Models, Chemical
Molecular structure
orbital localization criterion
Quantum Theory
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Summary: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
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20373