Mopac 2012

A text-based interface to the Mopac program is provided in order to allow efficient semi-empirical calculations.

Mopac is used, if the following information is provided in the meta-config.json file under the "molecular dynamics" keyword:

"interface": {
  "type": "mopac",
  "configure": {
    "keywords": "AM1"
  }

The type of calculation is specified with the "keywords" argument. Only the method has to be given, since metafalcon automatically appends the 1SCF and GRAD keywords for energy and gradients calculation.