HuLiS, a program to teach mesomerism and more

5th International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Carissan, Yannick^1 ; Goudard, Nicolas^1 ; Hagebaum-Reignier, Denis^1 ; Humbel, Stéphane^1

Aix Marseille Université, Centrale Marseille, CNRS, iSm2 UMR 7313, Marseille

13397, France^1

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

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/738/1/012015/pdf
DOI  :  10.1088/1742-6596/738/1/012015

来源: IOP

【 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.