MoCalc2012

MoCalc2012 is a simple, efficient graphical user interface for MOPAC, GAMESS(US), Firefly and ORCA.
Main features:
- Use your favorite molecule editor (e.g. 'Avogadro' or ACD's 'ChemSketch') for input generation.
- Loads molecules from files or imports from internet databases.
- Accepts 2D-, 3D-, SMILES/Inchi-structures and crystallographic data as input.
- Extensive filtering options for files containing multiple structures.
- MM based optimization and conformer search prior to MO calculation.