News Help Institutional access
Back to results
Bibliographic record · Consultation and access
Artículo

An orbital localization criterion based on the topological analysis of the electron localization function at correlated level

Alcoba, Diego Ricardo et al · John Wiley & Sons Inc · 2018

Open-access full text
Quick overview. Review the resource’s basic details, then access the content using the main button. This page shows only the information needed to identify, cite, and open the work.
Author / responsible party
Alcoba, Diego Ricardo et al
Publisher
John Wiley & Sons Inc
Year
2018
ISSN
0020-7608
ISSN
0020-7608
Language
English

Resource access

Open the content from the main option or choose another available source.

CONICET Digital CONICET Digital OAI-PMH
Entrar por CONICET Digital
Main access

Open-access full text

Texto completo identificado como acceso abierto.
Open text

Summary

Descripción general del contenido del recurso.

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. Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina

How to cite

Elegí el formato que necesitás y copiá la referencia al portapapeles.

APA 7

Alcoba, D. R. E. A. (2018). An orbital localization criterion based on the topological analysis of the electron localization function at correlated level. http://hdl.handle.net/11336/100018

MLA

Alcoba, Diego Ricardo et al. "An orbital localization criterion based on the topological analysis of the electron localization function at correlated level." 2018. http://hdl.handle.net/11336/100018.

Chicago

Alcoba, Diego Ricardo et al. 2018. "An orbital localization criterion based on the topological analysis of the electron localization function at correlated level.". http://hdl.handle.net/11336/100018.

Harvard

Alcoba, D. R. E. A. 2018, An orbital localization criterion based on the topological analysis of the electron localization function at correlated level, John Wiley & Sons Inc, available at: http://hdl.handle.net/11336/100018 [Accessed 8 Aug. 2026].

Share and print

Save the record, copy its permanent link, or print it as a PDF.

Export reference

You can export the record in common formats for use in a reference manager.

RIS BibTeX

Resource details

Bibliographic information to help confirm that this is the correct material.

Title
An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
Author / contributors
Alcoba, Diego Ricardo et al
Publisher
John Wiley & Sons Inc
Publication year
2018
ISSN
0020-7608
ISSN
0020-7608
Language
English

Subjects

Explore related resources through these subjects.

ELECTRON LOCALIZATION FUNCTION; ISOPYCNIC TRANSFORMATION; ORBITAL LOCALIZATION CRITERION; https://purl.org/becyt/ford/1.3; https://purl.org/becyt/ford/1
Copied