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Conference Papers Year : 2016

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

Yannick Carissan
Nicolas Goudard
Stéphane Humbel

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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Dates and versions

hal-01408046 , version 1 (06-12-2016)

Identifiers

  • HAL Id : hal-01408046 , version 1

Cite

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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