INIFTA   05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
Autor/es:
ALICIA TORRE; OFELIA B. OÑA; WILLIAM TIZNADO; DIEGO R. ALCOBA; LUIS LAIN
Revista:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Editorial:
JOHN WILEY & SONS INC
Referencias:
Año: 2018 vol. 118
ISSN:
0020-7608
Resumen:
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.