[cclib-devel] nmo woes

[Noel O'B. <bao...@gm...>]

Hello Adam,

I'm a bit unsure about what to do with the GAMESS-UK nmo's.

For the unrestricted calculation (for example), there are 60 MOs, and
there are moenergies and mosyms for all sixty alpha and beta.

However, mocoeffs are only available for the 40 lowest alpha MOs, and
the 39 lowest beta MOs (that is, by default it provides information on
the occupied MOs and the 5 lowest unoccupied MOs).

So, is nmo [60,60] or [40,39]? The current definition of nmo doesn't
make this clear, so we'd better decide one way or another and refine
the definition.

Regards,
  Noel