Re: [cclib-devel] ADF output error again

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

> 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). 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.

Adam