HuLiS a program to recast molecular orbital wave functions into Lewis structures
Résumé
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.
Domaines
Chimie théorique et/ou physiqueOrigine | Fichiers produits par l'(les) auteur(s) |
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