Adam Tenderholt

Ok, I think I have `aonames` correctly generated for NWChem, at least for the `dvb_*` and `C_bigbasis` examples---I see it breaks parsing the water MP2 and CCSD(t) examples because those...

It might be hard to handle the edge cases for atom labels (from the NWChem docs): "If the entry for begins with either the symbol or name of an element...

What's the status of `aonames` in Psi and QChem? @berquist probably knows more off the top of his head. If those are complete, let's close this issue (NWChem was initially...

I vaguely remember something about MOLCAS printing `moenergies` in a way that we thought a calculating containing a metal wouldn't fit in the expected column width. See https://github.com/cclib/cclib/blob/master/cclib/parser/molcasparser.py#L674. Does anyone...

Maybe `Mo4OCl4` without an ECP will produce output that doesn't fit in the expected volume width. Could also try the W-analogue.

@berquist, can you provide some insight on how you think NMR attributes should be handled?

I don't understand what you mean by "parse some of the very detailed output, but hide it". Do you mean we should keep the number of exposed attributes relatively small...

`mocoeffs` comes to mind. If you wanted the MO coeffs for the alpha HOMO, you'd simply do `mocoeffs[homos[0]]`. Of course, this breaks with the edge case where `homos[0] == -1`.

I think Gaussian was the initial implementation, so I've been refreshing my memory from there. Also looks like it's changed a bit since I last worked on it. It does...

I've seen something similar myself. I'll try to see if I can come up with a fix.