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Matgenix / turbomoleio

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
https://matgenix.github.io/turbomoleio/
GNU General Public License v3.0
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added ecp functionality #27

Closed wladerer closed 2 years ago

wladerer commented 2 years ago

Attached are the yaml file and the python script for running the test case. I had to change the file extensions, sorry about that.

parameters.txt test_script.txt

gpetretto commented 2 years ago

Hi @wladerer, thanks a lot for the contribution. I think that the implementation is fine, but I was wondering if it would be good to also have an ecp option in addition to the ecp_atom, similarly to what is there for basis and basis_atom. What do you think? If you think it would make sense can you also add that option?

wladerer commented 2 years ago

In my experience, it is unusual to apply an effective core potential to all atoms. For instance, this is useful for very heavy atoms, but not terribly useful for hydrogen. If you were to be working with any organic molecules/ligands, then adding an ecp to each hydrogen might be frustrating.

But my experience has been molecular DFT with lanthanides, so I am quite biased in my implementation.

gpetretto commented 2 years ago

Thanks for clarifying this. We can leave things as they are and add the ecf option if needed at a later stage. I will merge and add the tests, since we will need to run them with TM7.5 and 7.6 for the integration tests.