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

Authors:
Publisher website
Google Scholar
Abstract
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.
Funding Information
  • Consejo Nacional de Investigaciones Científicas y Técnicas, República Argentina (11220090100369, 11220090100061)
  • Universidad de Buenos Aires (UBACYT 20020100100197)
  • FONDECYT (11090431)
  • the Spanish Ministry of Science and Innovation
  • Spanish Ministry of Science and Innovation (CTQ2009-07459/BQU)
  • Universidad del País Vasco (GIU09/43)

This publication has 23 references indexed in Scilit: