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User Registration

PLEASE register as a Gabedit User.
This will help to keep up the support for Gabedit.
There is no commitment involved whatsoever.


Please use the following citations in any report or publication :
Gabedit—A graphical user interface for computational chemistry softwares.
Allouche, A.-R. ,
Journal of Computational Chemistry, 32 (2011) 174–182doi: 10.1002/jcc.21600

Download citation : BibTex or RIS 

Download the stable version

The current stable version of gabedit is 2.5.0

(update :  July 10, 2017)

The source files for all systems(tar.gz file) : Download
(To compile Gabedit under Mac OS X see here)

The Gabedit installer for Linux 64 bits : Download

The Gabedit installer for Windows  (OpenGL) : Download

Here is a list of the significant changes between 2.5.0 and 2.4.8: 
  • Minor bugs fixed.
  • New tools for VASP :
    * read geometries (Optimization or M. Dynamic) from VASP OUTCAR file
    * read geometry from VASP POSCAR file.
    * Create VASP POSCAR file.
    * Read dielectric function from a VASP xml file and compute optic properties : the refractive index n(w), the extinction
    coefficient k(w), the absorption coefficient alpha(w), the reflectivity  R(w), the energy loss spectrum L(w), and the optical conductivity sigma(w).
    * read data from vasprun.xml and plot DOS, pDOS and, Bands structures
  • Gabedit can now read the hessian from .hess orca file. After reading of the hessian, Gabedit compute frequencies, modes and effective masses.
  • Export in CChemI : update
  • Tv accepted (used by Gaussian and Mopac for periodic system). Using Tv, Gabedit can generate other cells
  • deMon2k is now supported (Thanks to Dennis Salahub, Mauricio Chagas da Silva, Jonathan Kung and Morteza Chehelamirani for their suggestions,  corrections,  comments,...)
  • Gabedit can now compute the anharmonic spectrum by QM/MMFF94 method using iGVPT2 program. Gabedit can read the harmonic and anharmonic spectra from an iGVPT2 output file.
  • Energy, geometry optimization, MD, MD Conformations search by MMFF94, MMFF94s, UFF and Ghemical potentials are now supported by Gabedit via Open Babel. For more information, see here.
  • Energy, geometry optimization, MD, MD Conformations search using your own program (potential) are now supported. DFTB+ is supported via this new tool. For more information, see here.

Developement version

The current development version of gabedit is 2.5.1

(update :  December 20, 2018)

The source files for all systems(tar.gz file) : Download
(To compile Gabedit under Mac OS X see here)

Linux 64 binary files : Download

The Gabedit installer for Windows  (OpenGL) : Download

Here is a list of the significant changes between 2.5.1 and 2.5.0: 
  • Minor bugs fixed.
  • New tool to compute the thermochemistry properties : Display window/Animation/Vibration
  • Global and local reactivity indices can be calculated by Finite Difference or Frontier Molecular Orbitals : Display window/Reactvity Indices.
  • 2018 Windows version of Gamess supported (Install Gamess in C:\Users\Public\gamess-64 and  copy or rename gamess.2018-R1-pgi.exe in gamess.11-64.exe )
  • Several new crystallography tools have been implemented. Gabedit can now :
    • Read CIF file.
    • Build SuperCell.
    • Build Slab.
    • Build Cluster using Wulff construction.
    • Export structure in CIF file (with or without symmetry operators).
    • Reduce Cell to primitive, Niggli or Delaunay one.
    • Compute space group & symmetry operators.
    • Standardize cell (to conventional or to primitive).
    • Generate k-points along high symmetry lines, for band structure calculations.
    • Get a prototype crystal from a database implemented in Gabedit.
      They are available by selecting "
      Crystallography" from "Draw window" menu. The list of references used to implement these tools can be obtained from: Draw window/Crystallography/Help& references.
  • Gabedit can now compute local vibrationnal modes. The implemented method is that described in Christoph R. Jacob & Markus Riher , J. Chem Phys. 130 (2009) 084106 and Xiaolu Cheng, Justin J. Talbot, and in Ryan P. Steele, J. Chem. Phys. 145 (2016) 124112

abdulrahman allouche,
Dec 20, 2018, 2:12 AM
abdulrahman allouche,
Dec 20, 2018, 2:13 AM
abdulrahman allouche,
Apr 17, 2019, 6:20 AM
abdulrahman allouche,
Apr 18, 2019, 9:01 AM
abdulrahman allouche,
Dec 5, 2018, 10:40 AM