HuLiS a program to recast molecular orbital wave functions into Lewis structures

Yannick Carissan (1) , Denis Hagebaum-Reignier (1) , Nicolas Goudard (1) , Stéphane Humbel (1)

1 CTOM - Chimie Theorique et Modèles

The HuLiS program is presented as a tool to decompose a delocalized wave function as a linear combination of localized electronic structures. The principles of the energy based HL-CI and the overlap based schemes HL-P are developed. The results obtained for a set of 10 relevant organic molecules are shown to compare very well with high level quantum chemistry calculations. A trust factort is introduced and its use is shown on the allyl radical case where symmetry must be taken into account.

Domains: Chemical Sciences; Theoretical and/or physical chemistry

Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard, Stéphane Humbel. HuLiS a program to recast molecular orbital wave functions into Lewis structures. 5th International Conference on Mathematical Modeling in Physical Sciences, May 2016, Athènes, Greece. ⟨hal-01408046⟩