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...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2006 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/74084 |
| Acceso en línea: | http://hdl.handle.net/11336/74084 |
| Access Level: | acceso abierto |
| Palabra clave: | &Quot;Fuzzy&Quot; Atoms Orbital Localization Criterion https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | 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. |
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