An Orbital Localization Criterion Based on the Theory of “Fuzzy” Atoms

D.R. ALCOBA; L. LAIN; A. TORRE; R.C. BOCHICCHIO

JOURNAL OF COMPUTATIONAL CHEMISTRY

Wiley Periodicals, Inc.

Lugar: New Jersey; Año: 2006 vol. 27 p. 596 - 608

0192-8651

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 sigma/pi-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.