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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
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 factort is introduced and its use is shown on the allyl radical case where symmetry must be taken into account.
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https://hal-amu.archives-ouvertes.fr/hal-01408046
Contributor : Yannick Carissan <>
Submitted on : Tuesday, December 6, 2016 - 1:09:54 PM
Last modification on : Wednesday, February 26, 2020 - 9:14:02 AM

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  • HAL Id : hal-01408046, version 1

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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⟩

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