Eric Berquist

Looks like https://github.com/cclib/cclib/issues/333 is more relevant now.

@langner Do you want to take it, or should someone else?

This looks fine to me, but we (probably long ago) have veered off the CJSON format. I used [this snippet](https://github.com/berquist/cjson2cjson/blob/main/cjson2cjson.cpp) on the result of `ccwrite cjson data/ORCA/basicORCA5.0/dvb_rocis.out` and it looks...

### ADF Uses STOs, not GTOs, so a decision needs to be made on what value to return here, if this is something that will be dumped to CJSON and...

> @berquist could you explain how do you differentiate between the Cartesian and Spherical basis sets in for Gaussian, the numbers (in my view) don't show any differentiation. The numbers...

Whether or not Cartesian or spherical shells were used sounds like metadata. Sometimes you have control over it in the input file, but there is usually a default. It is...

Yes, I'll need more time to look into it.

The problem is that the different fragment calculations that are a part of a SAPT0-CT calculation (or would be present in any SAPT calculation that has steps in the monomer...

Since https://github.com/cclib/cclib/pull/298 will bring us the property `closed_shell`, my thought is that there could be another property, `spin_restricted`. For a closed-shell system, `spin_restricted = True` would be RHF and `spin_restricted...

Related: [for systems with no beta electrons](https://github.com/cclib/cclib-data/blob/master/NWChem/NWChem6.0/hydrogen_atom_UHF_cc-pVDZ.out), for both UHF and ROHF, `homos` should be `[0 -1]`, not `[0 0]` which is an open-shell singlet. It would be up to...