An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of the three dimensional physical space into basins provided by that function all...
| Autores: | , , , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2018 |
| País: | Argentina |
| Recursos: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/100018 |
| Acesso em linha: | http://hdl.handle.net/11336/100018 |
| Access Level: | acceso abierto |
| Palavra-chave: | ELECTRON LOCALIZATION FUNCTION ISOPYCNIC TRANSFORMATION ORBITAL LOCALIZATION CRITERION https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Resumo: | This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of the three dimensional physical space into basins provided by that function allows us to define a localization index to be maximized using isopycnic orbital transformations. The localization algorithm has been computationally implemented and its efficiency tested on selected molecular systems at equilibrium, stretched, and twisted geometries. We report results which allow to analyze the influence of the correlated and uncorrelated treatments on the orbital localization. |
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