Allows the user to generate a Gaussian input file (.gjf) for a given CSD refcode or .mol2. If you wish to run different keywords the script will need to be changed manually.
Tested with CSD Python API 3.0.9
CSD-Core
If you wish to run Gaussian, you will need to acquire a licence for Gaussian, this is not supplied by the CCDC.
To create an input file for the
>python create_gaussian_input.py HXACAN>python create_gaussian_input.py HXACAN.mol2Andrew Maloney(2015)
For feedback or to report any issues please contact support@ccdc.cam.ac.uk