MOPAC

Fast semi-empirical with integrated GUI

MOPAC is bringing 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