1. Interfaces

For geometry optimisation, fromage communicates between different quantum chemistry codes. They can be selected in the fromage.in by using the high_level and low_level keywords. The current list of available programs is:

• Gaussian gaussian[9]

• Molcas molcas[2]

• Turbomole turbomole[1]

• DFTB+ dftb[3] (under development)