IntroductionΒΆ
MOPAC [1] is a general-purpose semiempirical molecular orbital package for the study of solid state and molecular structures and reactions. A good trade-off between speed and accuracy is achieved through a minimal basis and parameterization against experimental data, with parameters for most elements.
As of the 2018 release of the Amsterdam Modeling Suite, MOPAC has become an engine in the new AMS driver setup. If you have not done so yet, we highly recommend you to first read the General section of the AMS Manual. In practice the inclusion of MOPAC into AMS means that MOPAC can now be used for many applications that were previously not supported:
- Elastic tensor and related properties (e.g. Bulk modulus)
- Linear transit and PES scan
- Lattice optimization (also under pressure)
- Constrained geometry optimizations
- Molecular dynamics simulations
- Phonon calculations
- ...
Please refer to the AMS manual for a complete overview.
Note that the MOPAC engine is not parallelized in the 2018 release. However, for embarassingly parallel calculations (e.g. elastic properties) it can be run in parallel by the AMS driver, see AMS manual on double parallelism.