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I think we need to support one format from EMSL, supporting two is good too, and NWChem and Gaussian are good choices. As long as we are compatible with a basis set from the EMSL we should be fine....
I don't see any reason to not store directly into the IOData object, but I defer that judgement to those better-qualified to make it.
gbasis already reads in NWChem format. So we could take that over to iodata and get at least NWChem format. @wilhadams can say more about how this works and how the JSON schema also has basis-set support.
This code was formerly present in HORTON2 in the module
horton.gbasis.iobas
. See https://github.com/theochem/horton/blob/master/horton/gbasis/iobas.pyThe details should still be worked out:
Once this is in place, we it would require little code to construct molecular basis sets within IOData.
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