Re: [cclib-devel] nmo woes

[Adam T. <a-t...@st...>]

I just realized I completely misread the email you sent. This is a  
tough call because we really shouldn't say nmo is [60,60] because we  
don't have all that info for the mocoeffs but there are more  
information about moenergies and mosyms above [40,39]. My feeling is  
that nmo should correspond to the number that maximizes information  
(ie. in this case, [40,39]) and that we put a note on the wiki that  
there may be information up to nbasis, but we can't guarantee it's  
existence or accuracy.

Adam

On Nov 19, 2006, at 10:41 AM, Noel O'Boyle wrote:

> 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