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Chapitre D'ouvrage Année : 2024

Local Description with Lewis Structures at the Hückel Level

Résumé

The chapter describes two approaches that aim at a semi-empirical description of Lewis structures and their interaction, within the Hückel method framework. They have been embedded in the HuLiS program, which is freely available since 2008. Two methods are described and discussed here. They are based either on a dressed Configuration Interaction (CI) hamiltonian matrix, called Hückel-Lewis-CI (HL-CI), or on an overlap-based approach, called the Hückel-Lewis-Projection method (HL-P).
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Dates et versions

hal-04398157 , version 1 (16-01-2024)

Identifiants

Citer

Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard, Hind Benzidi, Stéphane Humbel. Local Description with Lewis Structures at the Hückel Level. Comprehensive Computational Chemistry, Elsevier, pp.605-616, 2024, ⟨10.1016/B978-0-12-821978-2.00036-2⟩. ⟨hal-04398157⟩
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