Gaussian09

Gaussian09 is coupled to the metafalcon package by a text-based interface and can be used for semiempirical AM1, DFT or CASSCF calculations. Similar to the Molpro interface, head and tail files are used to build the input for Gaussian.

For a simple AM1 calculation, the head file looks like:

#p am1

Title

0 1

The tail file only contains a blank line that will be inserted by the dynamics program after the molecular geometry.

The keywords fchk, nosymm and force are added automatically because they are needed for the evaluation of the outputs.

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

"interface": {
  "type": "g09",
  "configure": {}