Eric Berquist

This is what I've found (taken from [here](http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1279/large_basis_set_and_printing_MO.html)): > There is no easy way to get all the eigenvectors printed. > You would need to edit the source code. >...

Yes, they are. If you look starting at line 413 of `C_bigbasis.out`: ``` Vector 11 Occ=0.000000D+00 E= 2.190632D-01 MO Center= -5.2D-15, 2.6D-14, -3.1D-14, r^2=-2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function...

* Psi4: according to the docs, it isn't implemented. * Q-Chem: this is the current output: ``` Attempting to read data/QChem/basicQChem4.2/dvb_sp.out aonames ['C1_1S', 'C1_2S', 'C1_2PX', 'C1_2PY', 'C1_2PZ', 'C2_1S', 'C2_2S', 'C2_2PX',...

ADF! That's great. Now we're only missing GAMESS-UK and Jaguar.

Thanks, that's good to know. I think I wrote what I have at some point, but for completeness: ``` DALTON GAMESS(US) Molpro Mopac NWChem ORCA Psi4 Q-Chem ```

This is an opportunity to handle https://github.com/cclib/cclib/issues/201 and https://github.com/cclib/cclib/issues/45.

> Presumably we have a name conflict with the standard io library. Yes, this is exactly the reason. +1 for `ccio`.

Yes, it looks like we have most things that would go in an input parser inside of `metadata`.

Thanks for the catch. I hope that in the near-ish future, we can use mypy to find these.

Sure, go ahead.