Search Software

MOPAC is a general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions. MOPAC calculates vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants for molecules, radicals, ions and polymers. It can carry these out using methods such as AM1, PM3, and PM6.

SW Documentation: 

To run this software interactively in a Linux environment run the commands:

module load mopac
mopac input_file.mop
  mopac input_file.mop 

    where input_file.mop is the MOPAC input file.

    For additional information

    Short Name: 
    SW Module: 
    Service Level: 
    Minimal (2)
    SW Category: