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An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
Author(s) -
Alcoba Diego R.,
Oña Ofelia B.,
Torre Alicia,
Lain Luis,
Tiznado William
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25588
Subject(s) - atomic orbital , electron localization function , molecular orbital , function (biology) , physics , topology (electrical circuits) , electron , distance matrix , matrix (chemical analysis) , statistical physics , computer science , algorithm , mathematics , chemistry , quantum mechanics , molecule , combinatorics , biology , evolutionary biology , chromatography
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.