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 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.
Alcoba
Diego R
DR
Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain. qfxaldad@lg.ehu.es
Lain
Luis
L
Torre
Alicia
A
Bochicchio
Roberto C
RC
D000465:Algorithms; D003198:Computer Simulation; D008432:Mathematical Computing; D008956:Models, Chemical; D011789:Quantum Theory