Extensive Keyword Options

Functionals

For automated input preparation, CENSO will try to find the functional in an internal lookup dict. This is due to differences in naming between different QM programs. If the functional string is not found within this lookup dict, CENSO will not run.

Hint

If you want to use a functional unknown to CENSO using ORCA, you might want to provide a custom lookup dict. You can provide the dict in form of a JSON file located in ~/.censo2_assets/dfa.json. Make sure to follow the format of the original lookup dict located in src/censo/assets/dfa.json. Your lookup dict will be merged with the original lookup dict such that keys can also be overwritten.

Basis Sets

The policy for basis sets is to take the provided keyword literally without internal lookup except for TURBOMOLE. This means, you need to provide the basis set keyword already with the correct name for the QM program you want to utilize. This is not case-sensitive and for TURBOMOLE there is an internal lookup to check for capitalization.

Hint

Please note that, when applying composite methods, the basis keyword will be ignored, except for TURBOMOLE, where the basis set must always be provided.

Solvents

For each solvation model all available solvents should also be found by CENSO. If there are solvents missing you can create a complimentary lookup dict (~/.censo2_assets/solvents.json) in the same format as the original lookup dict (located in src/censo/assets/solvents.json).