Extending orbital localization procedure based on the topological analysis of the electron localization function

W. TIZNADO; D.R. ALCOBA; O.B. OÑA; L. LAIN; A. TORRE; J.J. TORRES

Valdivia

Conferencia; 3rd International Conference on Materials Science (IMCS 3) for Nanotechnology, Catalysis and Biomedicine; 2015

Universidad Austral de Chile - Universidad Andres Bello

A recently proposed molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been tested and used to describe chemical bonding in several molecules and atomic clusters [1-3]. An extended implementation of this procedure is presented in this work. 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 (ELF). The new orbital localization technique, which uses isopycnic orbital transformations [4], allows one to localize molecular orbitals and natural orbitals, enabling us to study electron correlation effects on molecules, which constitute paradigms of single- and multireference problems. We describe and discuss the implementation and the efficiency of this technique on selected molecular systems. References: [1] O.B. Oña, D.R. Alcoba, W. Tiznado, A. Torre, L. Lain, Int. J. Quantum Chem. 113, (2013) 1401; [2] O.B. Oña, D.R. Alcoba, A. Torre, L. Lain, J. Torres, W. Tiznado, J. Phys. Chem. A 117 (2013) 12953; [3] O.B. Oña, J.J. Torres-Vega, A. Torre, L. Lain, D.R. Alcoba, A. Vásquez-Espinal, W. Tiznado, Theor. Chem. Acc. 134  (2015) 28; [4] J. Cioslowski, Int J Quantum Chem S24 (1990) 15