MOPAC

Fast semi-empirical with integrated GUI

MOPAC could bring the quantum precision you need to study large molecules or periodic systems. A good trade-off between speed and accuracy is achieved through a minimal basis and parameterization, with parameters for most elements.

Selected MOPAC features

  • Easy to run, set up and analyze with integrated Graphical interface
  • Geometry optimizations, also interactively
  • Transition states
  • Frequencies
  • Molecules, polymers, surfaces and solids
  • Database of solids
  • Solvation effects (with COSMO)
  • Latest parameters: PM7, PM7-TS
  • Older parameters (AM1, MNDO, PM6, …)
  • Sparkle: lanthanides
  • MOZYME: linear-scaling SCF for large systems