MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. MOPAC2009 is MOPAC2007 plus the MOZYME function. MOZYME is a linear-scaling SCF method that allows systems of up to 15,000 atoms to be modeled.
Optimize systems of up to 15,000 atoms, e.g. proteins
- NEW PM6 parameterization from experimental & ab initio
- More accurate* heats of formation and geometries
- ALL main group elements & transition metals
- Serious errors from PM3 and AM1 corrected
- Crystals, surfaces & polymers with periodic boundaries
- FREE to academics
Program is actually available in version MOPAC2009 and MOPAC2012. It is required to accept non-commercial use of the software. Available modules:
mopac2016 mopac2016-gpu mopac2012 mopac2009
Load module (module add mopac2009) and run program.
On-line documentation is available.