MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, GAMESS (US) , Firefly and ORCA.
- Your favorite molecule editor (e.g. 'Avogadro' or ACD's 'ChemSketch') can be used for input generation.
- Smooth integration of 'ChemSketch' via Chembasic-scripts.
- Accepts 2D-, 3D-, SMILES/InChi-structures and crystallographic data as input.
- Extensive filtering options for files with multiple structures.
- Molecular Mechanics based optimization and conformer search.
- Batch processing.
- Display of results with 'Jmol', the popular molecular viewer (geometry, orbitals, animations, vibrations)
- Graphical display of Energy Level Diagrams, SCF/Geometry Convergence Diagrams, DOS, (Anharmonic) IR-, UV/VIS/CD-, Raman-, 1H- and 13C-NMR spectra.
- Scaling of vibrational frequencies and conversion of NMR shielding tensors to TMS based chemical shifts via basis-set dependant parameters.
- Comparison of calculated with 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)