MOPAC: fast semi-empirical

Fast MD, geometries, and frequencies. Solvation models.
Easy to set up & run with the excellent GUI.

See Application Areas
or explore the ADF Modeling Suite yourself

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 against experimental data, with parameters for most elements.

Like DFTB, the semi-empirical MOPAC code uses the nearest neighbor and minimal basis set approximations, making it fast and linear scaling. MOPAC has been parameterized against an enormous set of thoroughly examined experimental data, in a huge, commendable effort by Dr. Jimmy Stewart. The latest parameterization set (PM7) is also the most accurate.

To accelerate your research, use MOPAC for quick pre-optimization, prescreening of a large number of molecules or crystals, or to get results on really large molecules which are out of reach for DFT or ab initio methods.

Selected MOPAC2016 features

  • Easy to run, set up and analyze with integrated Graphical interface
  • Geometry optimizations, also interactively
  • Transition states
  • Frequencies
  • Molecular dynamics (under development: Amsterdam Modeling Suite)
  • Molecules, polymers, surfaces and solids
  • Database of solids
  • Solvation effects (with COSMO & as input for COSMO-RS)
  • Latest parameters: PM7, PM7-TS
  • Other parameters (AM1, MNDO, PM6, …)
  • Sparkle: lanthanides
  • MOZYME: linear-scaling SCF for large systems
  • See also the external MOPAC manual

 

Try MOPAC in ADF yourself!