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Chapitre D'ouvrage Année : 2024

Tutorial on HuLiS: The Two Methods Implemented in HuLiS (HL-CI and HL-P) and Their Behavior for a Few Cases

Résumé

The tutorial explains how to use the HuLiS program to compute coefficients and weights of Lewis structures within the Hückel method framework. The interface is described and the two methods available (HL-CI and HL-P) are compared on a few examples.
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Dates et versions

hal-04388251 , version 1 (11-01-2024)

Identifiants

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Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard, Stéphane Humbel. Tutorial on HuLiS: The Two Methods Implemented in HuLiS (HL-CI and HL-P) and Their Behavior for a Few Cases. Comprehensive Computational Chemistry, Elsevier, pp.617-624, 2024, Comprehensive Computational Chemistry, ⟨10.1016/B978-0-12-821978-2.00037-4⟩. ⟨hal-04388251⟩
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