Lori A. Burns

http://symmetry.jacobs-university.de/cgi-bin/group.cgi?group=602&option=4 and the C2v subgroup link can help with mapping. Psi4 uses Cotton ordering https://psicode.org/psi4manual/master/psithonmol.html#table-irrepordering

I'm not seeing any change in `compute_fcpi()` in 6 years -- https://github.com/psi4/psi4/blame/master/psi4/src/psi4/libscf_solver/hf.cc#L772-L801 . I also did a fresh clone and compile of master earlier today, and it was fine, so...

Aha, that makes perfect sense -- none of the Psi4 developers have access to BrianQC anymore. Lmk if the fix in #3186 isn't what you were suggesting.

closed by #3186

UPDATE: Above holds that Psi4 can be built against NumPy v1 _or_ v2, just be sure your runtime np is the same major version as your build-time numpy, or you'll...

On the `Molecule` vs. `AtomicInput.specification.model` choice, I think solvation falls on `model`. For Molecule, besides identifiers, we've been roughly keeping it limited to things having to do with the atom...

Yes, there's avid interest in adding periodic spec in just the way you suggest. It's in the plans, but there's no timeframe, unfortunately.

If you add them to this list does it work? https://github.com/MolSSI/QCEngine/blob/master/qcengine/programs/cfour/keywords.py#L52 Actually, is `cc-pVXZ` new? afaik, it only wanted `PVXZ`.

I see what you mean from https://cfour.uni-mainz.de/cfour/index.php?n=Main.DunningsCorrelation-consistentBasisSets . There's some aliases and special case cases I hadn't accounted for.

Here's an example of a gradient input and result. QCElemental has a working implementation of QCSchema with pydantic validation, so that's where all these are using. > I couldn't find...