HuLiS, a program to teach mesomerism and more

[摘要] 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.

[发布机构] Aix Marseille Université, Centrale Marseille, CNRS, iSm2 UMR 7313, Marseille; 13397, France^1

[效力级别] 数学

[关键词] Allyl radicals;Energy-based;Linear combinations;Organic molecules;Quantum chemistry calculations