Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method

  • Yannick CarissanEmail author
  • Nicolas Goudard
  • Denis Hagebaum-Reignier
  • Stéphane Humbel
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 22)


A simple Hückel Hamiltonian is used and modified to describe localized states, where the electron pairs are confined to bonds between two atoms, or to lone pairs. The electronic delocalization can be considered either as a mixture of these localized states, or through a standard Hückel calculation. The two Hückel-Lewis methods described here attempt to find the coefficients of the mixture, based on energy or overlap consistence with the standard Hückel results. After the description of the two methods, test examples are used to show advantages and drawbacks of the different approaches. In any case, the results are compared to the NBO-NRT approach which is used on the electronic density obtained from standard DFT hybrids calculations such as B3LYP/6-31+G(d). This chapter ends with an introduction to the HuLiS program in which the two methods are implemented.


Wave Function Natural Bond Orbital Benzene Molecule Slater Determinant Trust Parameter 
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Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  • Yannick Carissan
    • 1
    Email author
  • Nicolas Goudard
    • 1
  • Denis Hagebaum-Reignier
    • 1
  • Stéphane Humbel
    • 1
  1. 1.Aix Marseille UniversitéCentrale Marseille, CNRS, iSm2, UMR 7313MarseilleFrance

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