Re: [cclib-devel] PBC in Gaussian09

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

Hi Nuno,

Your file does not contain molecular orbital coefficients.

- Noel

On 26 March 2010 16:19, Nuno A. G. Bandeira <nun...@is...> wrote:
> Dear developers,
>
> CClib does not correctly parse the information from G09 PBC calculations.
> The error message goes :
>
>>>> analysis.calculate()
> [MPA Gaussian log file /cygdrive/c/neoprene.out ERROR] Missing mocoeffs
> False
>>>>
>
> So attached is the same tutorial file they have in the manual.
>
> Also can I ask how can I update the cclib libraries in QMForge in Windows ?
> The program is immensely outdated but it would suit me for my purposes
> rather than using cumbersome command lines.
>
> I've tried to simply replace the cclib contents in the library.zip file but
> no luck so far it seems.
>
>
> --
> Nuno A. G. Bandeira, AMRSC
> Laboratoire de Chimie LR6
> Ecole Normale Superieure de Lyon
> 46, Allee d'Italie
> 69364 Lyon Cedex 07 - France
> http://cqb.fc.ul.pt/intheochem/nuno/
> --
>
>
>
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