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Abstract:

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. © 2018 Wiley Periodicals, Inc.

Registro:

Documento: Artículo
Título:An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
Autor:Alcoba, D.R.; Oña, O.B.; Torre, A.; Lain, L.; Tiznado, W.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires. Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas. Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, La Plata, 1900, Argentina
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, Bilbao, E-48080, Spain
Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello. Av. República 275, Santiago, Chile
Palabras clave:electron localization function; isopycnic transformation; orbital localization criterion; Linear transformations; Electron localization function; Isopycnic transformation; Its efficiencies; Localization algorithm; Localization index; Molecular systems; Orbital localization criterion; Topological analysis; Topology
Año:2018
Volumen:118
Número:14
DOI: http://dx.doi.org/10.1002/qua.25588
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
CODEN:IJQCB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v118_n14_p_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Oña, O.B., Torre, A., Lain, L. & Tiznado, W. (2018) . An orbital localization criterion based on the topological analysis of the electron localization function at correlated level. International Journal of Quantum Chemistry, 118(14).
http://dx.doi.org/10.1002/qua.25588
---------- CHICAGO ----------
Alcoba, D.R., Oña, O.B., Torre, A., Lain, L., Tiznado, W. "An orbital localization criterion based on the topological analysis of the electron localization function at correlated level" . International Journal of Quantum Chemistry 118, no. 14 (2018).
http://dx.doi.org/10.1002/qua.25588
---------- MLA ----------
Alcoba, D.R., Oña, O.B., Torre, A., Lain, L., Tiznado, W. "An orbital localization criterion based on the topological analysis of the electron localization function at correlated level" . International Journal of Quantum Chemistry, vol. 118, no. 14, 2018.
http://dx.doi.org/10.1002/qua.25588
---------- VANCOUVER ----------
Alcoba, D.R., Oña, O.B., Torre, A., Lain, L., Tiznado, W. An orbital localization criterion based on the topological analysis of the electron localization function at correlated level. Int J Quantum Chem. 2018;118(14).
http://dx.doi.org/10.1002/qua.25588