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

作者：Ona Ofelia B^*; Alcoba Diego R; Tiznado William; Torre Alicia; Lain Luis

来源：International Journal of Quantum Chemistry, 2013, 113(9): 1401-1408.

DOI：10.1002/qua.24332

• localized molecular orbital
• electron localization function

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 sigma/-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems.

• 出版日期2013-5-5