MolSSI
NWChem Questions
Hi all,
I'm trying to use a custom basis set with NWChem. Am I understanding https://github.com/MolSSI/QCEngine/blob/0d70bdfdabf0d5fcc8387446a60295ba26fece4c/qcengine/programs/nwchem/runner.py#L193 right in that this is NOT supported?
If so, would you be interested in having this support added?
If so, can you point me to an example of how this is done for a different package?
Thanks!
The QCSchema BasisSet error means {"model": {"method": str, "basis": qcel.models.BasisSet()}} isn't allowed. It isn't implemented for Psi4 even b/c I got into a catch-22 situation where QC programs always expect to apply normalization but qcschema BasisSet objects are supposed to be CCA. I think first step to a solution is to add a field describing the normalization (there's a qcel PR on this), and it's planned for qcschema v2. All that means there's no other qcpackage implementation to point to.
However it is possible to use qcengine with a custom basis set taken in in nwc's own format. I'm confident of this b/c it's how qcdb works for every basis (form a psi4-like BasisSet object, write it out in nwc basis format, write out a qcengine input specifying to use that file), but I can't lay hands immediately on a qcengine input.
Which of these paths were you after? Or something else?
We're trying to interface NWChemEx to QCEngine. We have an NWChemEx basis set object, and we want QCEngine to call the underlying software with those parameters. When I opened the issue, I had assumed that converting our basis set to QCSchema's BasiSet was the easiest path. We can make dumping to a file work if need be. I'm not sure when I'll get a chance, but I'll try to poke around and see if I can figure out how to do this via files.