info:eu-repo/semantics/article
An orbital localization criterion based on the theory of "fuzzy" atoms
Fecha
2006-12Registro en:
Alcoba, Diego Ricardo; Lain, Luis; Torre, Alicia; Bochicchio, Roberto Carlos; An orbital localization criterion based on the theory of "fuzzy" atoms; John Wiley & Sons Inc; Journal Of Computational Chemistry; 27; 5; 12-2006; 596-608
0192-8651
CONICET Digital
CONICET
Autor
Alcoba, Diego Ricardo
Lain, Luis
Torre, Alicia
Bochicchio, Roberto Carlos
Resumen
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.