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, NWChem, OpenMopac, Orca, FireFly and Q-Chem. ADF, ErgoSCF and other software (through the gabedit and molden format files) are partially supported by Gabedit.