Campus St. Jérôme
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HuLiSSimple HÜckel and LewIS embedded in the Hückel theory: HuLiS

Release notes

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

To use HuLiS, the minimum version 1.5 of JAVA must be installed on your computer. You can check your JAVA version typing "java -version" in a command prompt window. You can downlad the latest version of JAVA here.

Release Notes (HuLiS versions).

Version 3.3.3 (January 2016)
Now, the minimal version is never checked.

Version 3.3.2 (January 2016)
In the 3.3.1 version, an error occured at startup if no network connection (failure in checking the required minimal version through the network)

Version 3.3.1 (July 2015)
Source code reorganization to compile with Maven in the goal to make a HML5 project

Version 3.3 (May 2015)
The user licence has been added.
Users preferences are kept in memory.

Version 3.2 (February 2015)
In previous versions, the trust factor (τ ) for HL-P was defined as the norm of the projected (HL-P) wave function while that for HL-CI was defined as the overlap between the normalized HL-CI wave function function and the Huckel wave function. Since version 3.2 the HL-P trust factor (τ ) is the overlap between the normalized HL-P wave function and the Huckel wave function. τ has thus now a similar definition for both HL-CI and HL-P : τ =<ΨHLtot>

Version 3.1.2b (July 2014)
The preferences windows is more user-friendly.

Version 3.1.2a (June 2014)
A bug introduced in 3.1.1 (where the structures are sorted) is corrected. The preferences windows is more user-friendly (this is still on-going).

Version 3.1.1 (May 2014)
When automatic generation, the structures are sorted according to <Ψtoti> .

Version 3.1 (May 2014)
The background threads have been improved.
In the preference window, you can choose the maximum number of charges separation and it is possible to couple during Lewis structures generation.
With the downloable version, you can export the selected molecule in a SVG image format (scalable vector graphics format). This function uses the Apache Batik library
The open-file function has been improved : it should be faster.
The Lewis structure generation selects only the structures that have the higher overlap.
The alignment in the window of mesomery results has been fixed and other small display problems too.

Version 3.0 (May 2013)
The source code and the project have been refactored.
The Tutorial menu has been improved (avalaible in the downloable version).

Version 2.9 (May 2013)
The applet version opens by clicking on a button that solve compatibility problems with Mac OS 10.6+
You can optimize the geometry by clicking on the button Opt. in the Huckel toolbar.
You can center the molecule by clicking on the button Center in the Huckel toolbar.
When you wants to reorder the atoms, you can begin to number the atoms then clicking again on the Numbering button to finish autmatically.
You can create fictive atoms in change mode buy choosing the Xx atom symbol in the Change atom dialog box : Then you can change the symbol, the number of neighbours and the number of Pi electrons.
The Generate to great lewis structures is always visible, now.
The application should be more user-friendly because it generates Lewis structures and it computes HLCI/HLP background threads without freeze the GUI. Moreover, the erase operations are quicker than the previous version.
You can open / save XYZ (.xyz extension file) and Gaussian 03 format (.com) in the File menu.
You can display the NBO for Gaussian String in the results frame for the mesomery buy checking the checkboxes at the bottom of this frame.
In the downloable version, you can create a molecule by pasting text in format : coordinates xyz, XYZ file format, Gamess coordinates, Gaussian 03 coordinates with atomic number. Moreover, you can create a mesomery by pasting text in format : NBO for Gaussian 03, or just the NRTSTR part file if the molecule exists.
When you open a 3D geometry (by "Paste" menu item or Open menu item) it is transformed in 2D. So a CH3 methyl is represented by a fictive CH3 atom.
The Preferences menu item has been improved in File menu : You can choose the number of digits for energies and orbital results, you can increase or decrease orbitals representation size, symbol or circles representation for the atoms.
We have added a Event log item in the Help menu that you can send us to help to debug in case of problems.

Version 2.8 (January 2012)
A Preferences menu item has been added in File menu.

Version 2.7 (july 2011)
The size of the lines between two huckel atoms in the panel of the delocalized sructure is proportional to the bond order between these atoms.

Version 2.6 (july 2011)
Refactoring some packages to prepare the future version.
Correct some bugs when the webpage is reloaded
Multiple instances can run in separate JVM (does not work under Safari brower or for JVM versions lower than 1.6.10)

Version 2.5 (april 2011)
HLCI tau is calculated.

Version 2.4 (june 2010)
Italian language menu item has been added (translated by Dr. Paola Nava).

Version 2.3 (march 2010)
The interface is included in the home page to be more user-friendly.
A checkbox was added in the Huckel toolbar to display charges and bond orders.
The menu bar has been improved :
- a display menu item has been added
- a menu item with languages and flags has been added.

A standalone runnable version is downloadable.

Version 2.2 (october 2009)
HL-CI et HL-P methods are independant.
The test cases and the test method have been improved and some bugs have been fixed.

Version 2.1 (may 2009)
A tutorial menu has been added.
Undo / Redo menu items have been added.

Version 2.0 (april 2009)
Source code has been refactored.
Arabian language menu item has been added (translated by Pr. Ali Rahmouni).
Error handling has been improved with generating error report for unexpected errors.
Read / write multiple file formats.

Version 1.4 (december 2008)
A "Mode" menu item has been added in the menu bar
HLP method has been added

Version 1.3 (november 2008)
Hydrogen atoms have been included
"Expert" menu item has been added in the file menu
File/options menu has changed

Version 1.2 (june 2008)

Feel free to send remarks and suggestions to the contact adress.