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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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Submitted on : Thursday, October 13, 2016 - 1:47:57 PM
Last modification on : Thursday, January 23, 2020 - 6:22:05 PM
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Nicolas Goudard, Denis Hagebaum-Reignier, Stéphane Humbel, Yannick Carissan. HuLiS, a program to teach mesomerism and more. Journal of Physics: Conference Series, IOP Publishing, 2016, 738, pp.12015 - 12015. ⟨10.1088/1742-6596/738/1/012015⟩. ⟨hal-01380727⟩

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