Higher Edu - Research dev card
Development from the higher education and research community
  • Creation or important update: 16/10/10
  • Minor correction: 07/10/11

Gabedit : a graphical user interface for computational chemistry softwares

This software was developed (or is under development) within the higher education and research community. Its stability can vary (see fields below) and its working state is not guaranteed.
  • Web site
  • System: UNIX-like, Windows, MacOS X
  • Current version: 2.3.4 - 06/10/2011
  • License(s): Other - Free/open source licence
  • Status: validated (according to PLUME)
  • Support: maintained, ongoing development
  • Designer(s): Abdul-Rahman Allouche
  • Contact designer(s):
  • Laboratory, service: LASIM


General software features

Gabedit is a freeware graphical user interface, offering preprocessing and postprocessing adapted to ten computational chemistry software packages: Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, PCGamess (FireFly), ORCA et Q-Chem. It includes tools for editing, displaying, analyzing, converting, and animating molecular systems. A conformational search tool is implemented using a molecular mechanics or a semiempirical potential. Input files can be generated for the computational chemistry software supported by Gabedit. Some molecular properties of interest are processed directly from the output of the computational chemistry programs; others are calculated by Gabedit before display. Molecular orbitals, electron density, electrostatic potential, electron localization function (ELF), and any other volumetric data properties can be displayed. It can display electronic circular dichroism, UV–visible, infrared, and Raman-computed spectra after a convolution. Gabedit can generate a Povray file for geometry, surfaces, contours, and color-coded planes. Output can be exported to a selection of popular image and vector graphics file formats. The program can also generate a series of pictures for animation.

Context in which the software is used

This software is already widely broadcast (over 1,000 downloads per month).
It is used in academic world, in research and in teaching, and in private companies (HP, Nissan, Fujitsu).

Publications related to the software

A.R. ALLOUCHE, Gabedit - A graphical user interface for computational chemistry softwares, Journal of Computational Chemistry, 32 (2011) 174-182. DOI: 10.1002/jcc.21600