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Gabedit

Gabedit is a free graphical user interface for computational chemistry packages.

Gabedit makes using Computational Chemistry Packages (CCP)  simple and straightforward :

  • Sketch in molecules using its advanced 3D Structure Builder, or load in molecules from standard files.
  • Set up and submit CCP jobs right from the interface, and monitor their progress as they run.
  • Examine calculation results graphically via state-of-the-art visualization features: display molecular orbitals and other surfaces, view spectra, animate normal modes, geometry optimizations and reaction paths.
  • Simulated Annealing/Conformational search with Molecular Dynamics is implemented in Gabedit using Amber 99 molecular mechanics or Semi-Empirical potentials.
The computational chemistry packages supported by Gabedit are : Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChemOpenMopac, Orca, PCGamess and Q-Chem.
ADF, ErgoSCF and other softwares (through the gabedit and molden format files) are partially sopported by Gabedit.