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 scheme...
Guardado en:
| Autores principales: | Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C. |
|---|---|
| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01928651_v27_n5_p596_Alcoba |
| Aporte de: |
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