MOPAC
A semi-empirical quantum chemistry program based on the NDDO approximation. It performs rapid electronic structure calculations, geometry optimizations, and reaction path analysis for much larger systems than ab initio methods can handle.
Features
- Methods: PM6, PM7, RM1, AM1, MNDO
- Calculations: geometry, TS, IRC, thermo
- Solvation: COSMO continuum model
- Speed: 1000x faster than DFT
Citation
Stewart, J.J.P. Optimization of parameters for semiempirical methods VI. J. Mol. Model. 19, 1-32 (2013). DOI:10.1007/s00894-012-1667-x