.  .  .  .
AixMarUniv . Campus St. Jérôme
Av. Escadrille Normandie-Niemen
13397 Marseille Cedex 20 - France
 .

Simple HÜckel and LewIS embedded in the Hückel theory

Nicolas Goudard, Yannick Carissan, Denis Hagebaum-Reignier et Stéphane Humbel

Institut des Sciences Moléculaires de Marseille UMR 7313 CNRS
Aix-Marseille Université
HuLiS
Home
Home
HuLiS
download
HuLiS

Huckel: build + solve the secular determinant.

Obtain molecular orbitals, energy levels, charges density with the simple Hückel method.

Lewis : Resonance & aromaticity

Weights of resonance structures are obtained from either energies differences (HL-CI) or overlaps (HL-P)

Hückel Calculator Version : 3.1.2c (Release notes)


 ...
Colleages from Brazil are invited
to contact us to build
collaborations around HuLiS.
Build a molecule ("Hückel" tools, blue left area)
  • HuLiS is like any other simple Hückel programs with quite a few additionnal features as :
    • - Developped chemical formulae drawing,
    • - Relevant π orbitals drawing,
    • - Adjustable numbering of the atoms,
    • - Adjustable parameters for each bond & atom.*
  • Orbitals are drawn by clicks on the energetic levels.
  • The results button gives access formatted results.

* These can be usefull for reparametrization (new atoms, Möebius).

Build resonance structures ("Lewis" tools, orange area).
  • HuLiS contains an automatic Lewis structures' generator, in a single click (no more than a +/- charge).
  • In the expert mode the user can create specific singlet spin coupling.
  • HuLiS will give the weight of each of your structures.
  • You can use the slider on the right to select the N lowest structures.
  • The standalone version, reads/writes gaussian.com files (including NBO-NRT strings).

The program is based on the following publications.
Thanks for citing them:
  • Y. Carissan, D. Hagebaum-Reignier, N. Goudard, S. Humbel Hückel-Lewis-Projection Method: A “Weights Watcher” for Mesomeric Structures: J. Phys. Chem. A. 2008, 112 (50), 13256–13262
  • D. Hagebaum-Reignier, R. Girardi, Y. Carissan, S. Humbel Hückel theory for Lewis structures J. Mol. Struct. (THEOCHEM) 2007, 817 99-109
  • S. Humbel Getting the Weights of Lewis Structures out of Hückel Theory: Hückel–Lewis Configuration Interaction J. Chem. Educ. 2007 84 , 1056-1061
  • HuLiS is Clean
    Google
    2014