Journal articles
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.
Cited literature [10 references]
https://hal-amu.archives-ouvertes.fr/hal-01380727
Contributor : Yannick Carissan <>
Submitted on : Thursday, October 13, 2016 - 1:47:57 PM
Last modification on : Thursday, January 23, 2020 - 6:22:05 PM
Long-term archiving on: : Saturday, February 4, 2017 - 9:23:08 PM
Contributor : Yannick Carissan <>
Submitted on : Thursday, October 13, 2016 - 1:47:57 PM
Last modification on : Thursday, January 23, 2020 - 6:22:05 PM
Long-term archiving on: : Saturday, February 4, 2017 - 9:23:08 PM
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JPCS_738_1_012015.pdf
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