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1 ISM2 - Institut des Sciences Moléculaires de Marseille

Abstract : 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 factor τ is introduced and its use is shown on the allyl radical case where symmetry must be taken into account.

Keywords : lewis huckel valence bond





Autor: Nicolas Goudard - Denis Hagebaum-Reignier - Stéphane Humbel - Yannick Carissan -

Fuente: https://hal.archives-ouvertes.fr/



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