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Ofelia B. Oña, Diego R. Alcoba, William Tiznado, Alicia Torre and Luis Lain An orbital localization criterion based on the topological analysis of the electron localization function International Journal of Quantum Chemistry 113

Article first published online: 25 SEP 2012 | DOI: 10.1002/qua.24332

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A new, computationally inexpensive, molecular orbital localization procedure, based on the spatial domains provided by the topological analysis of the electron localization function, is introduced here. This method overcomes few drawbacks of established treatments and preserves the separability of the σ/π bonds in planar molecules.

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