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Journal Articles Journal of Physics: Conference Series Year : 2016

HuLiS, a program to teach mesomerism and more

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.
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Dates and versions

hal-01380727 , version 1 (13-10-2016)

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Nicolas M Goudard, Denis M Hagebaum-Reignier, Stéphane Humbel, Yannick Carissan. HuLiS, a program to teach mesomerism and more. Journal of Physics: Conference Series, 2016, 738, pp.12015 - 12015. ⟨10.1088/1742-6596/738/1/012015⟩. ⟨hal-01380727⟩
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