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An orbital localization criterion based on the topological analysis of the electron localization function
Author(s) -
Oña Ofelia B.,
Alcoba Diego R.,
Tiznado William,
Torre Alicia,
Lain Luis
Publication year - 2012
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.24332
Subject(s) - electron localization function , molecular orbital , atomic orbital , topology (electrical circuits) , planar , function (biology) , fragment molecular orbital , interpretation (philosophy) , electron , space (punctuation) , matrix (chemical analysis) , physics , computational chemistry , computer science , chemistry , mathematics , molecule , quantum mechanics , combinatorics , computer graphics (images) , operating system , chromatography , evolutionary biology , biology , programming language
This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three‐dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electron localization function. The procedure is computationally inexpensive, provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and basin occupancies, and preserves the σ/π‐separability in planar N ‐electron systems. The localization algorithm is tested on selected molecular systems. © 2012 Wiley Periodicals, Inc.