Daniel Smith
Daniel Smith
@loriab @wadejong Any thoughts here?
@mkhorton does MP have schema that we can borrow for this?
@cryos Could you post that schema here or go ahead and make a PR?
Can anyone make a PR here to put these discussions into practice?
@mkhorton The schema layout has changed quite a bit since this PR, apologies! If you can supply 1-2 JSON examples I would be more than happy to work on incorporating...
@twindus @wadejong Do you guys have a link to the EMSL BSE XML spec?
The EMSL BSE XML has core potentials AFAIK. If its not in the document its in another.
Coming back to this, we added a basis input specification from @bennybp which is a mimic of the data structure used in the new [Basis Set Exchange](https://www.basissetexchange.org). As a note...
The CCA paper can be found [here](https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.20815). Same ordering as FCHK/Psi4 [here](https://github.com/MolSSI/QCSchema/issues/45). I think there may be some oddities in FCHK higher order cartesian IIRC.
At the very least we could recommend the CCA ordering even if we support others. It would make things simpler in many cases.