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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
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HuLiS
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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 : (Release notes)


Two PhD positions
are available at @CTOM's group
please contact Paola.
 ...     ...
PhD1 PhD2
 
 ...
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:
HuLiS is Clean
Google
休克尔 - 路易士結構 - 芳香性
2014 

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