Re: [cclib-devel] ADF output error again

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

On 28/03/07, Adam Tenderholt <a-t...@st...> wrote:
> > From what I understand from the manual, ADF handles
> > orthogonalization of valence orbitals with frozen core orbitals with
> > a set of Core Functions (which are distinct from the core orbitals).
> > If you look at the overlap matrix for the SIGMA symmetry basis
> > function, you see that it only uses 27-42. Normally these aren't
> > included in the output file, but there was a keyword specified to
> > include them. I'm re-running the file without it to see if it fixes
> > the parse error.
>
> I've uploaded a new Au2 logfile to the website, but I couldn't put it
> in the ADF2006.01 directory because I didn't have permissions (Noel,
> can you take care of this and regressionfiles.txt).
Sorry about that - I've changed the directory permissions and moved
the files into the correct location. Could you run "chmod a+r" on the
output file?

Does this mean that you have access to ADF2006.01 also? If so, it
would be nice to get the output of a TD-DFT calculation on dvb at some
stage.

> I removed the
> keyword that prints the CF moceoffs and it now finishes correctly. A
> Mulliken analysis using PyMOlyze gives approximately the same LUMO
> composition as is printed in the logfile (there are always slight
> differences since ADF doesn't print every contribution), so
> everything should be ok.
Great.

> Adam
>
>
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