software

SOFTWARE [character]

Specifies, which QM software package has been used (or shall be used) for reference calculations. It is needed for qmdffgen calculations with a keyfile and for black_box calculations.

Currently, the following program packages can be used:

• Orca (O)
• Gaussian (G)
• CP2K (C)

Used in sections (black_box)

• grad_freq
• energy_extra