MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, GAMESS(US), Firefly and ORCA.
- 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.
- Batch processing.
- Display geometry, orbitals, surfaces, animations, normal modes using integrated 'JSmol/Jmol' viewer.
- View Energy Level Diagrams, SCF/Geometry Convergence Diagrams, Reaction Path Diagrams,- DOS-, IR-, UV-, Raman-, -NMR and other spectra.
- Scaling of vibrational frequencies and conversion of NMR tensors to chemical shifts.
- Comparison of calculated and experimental spectra.
Well done and very useful! Thanks! Found a glitch trying to calculate NMR spectrum with Firefly: it says it cannot find gamess.13-64.pgi.linux.blas (I'm on Windows XP)