science/gabedit 2.5.1.300720_2 FreeBSD

Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.

Features: * 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. * Molecular Dynamics using Amber 99 molecular mechanics or Semi-Empirical potentials.