Re: [cclib-devel] adf and symmetry > C1

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

> I also had some problems with ADF files with E symmetries (which  
> involved
> a bug fix or two back in August). It might be good to see whether  
> the parser
> also handles correctly the mocoeffs in ADF/ADF2005.01/Os3(CO)12- 
> D3h.out.

As far as I can tell, the Os3(CO)12-D3h.out file works. I looked a  
couple of the mocoeffs and ran an MPA using PyMOlyze with Os z2, Os  
rest, C, and O fragments. The mocoeffs numbers matched, although it's  
not easy to check if they occur at exactly the correct spot due to  
the symmetry grouping of the aonames. The MPA matched for the MOs  
around the homo-lumo gap within a small error, which I've always  
assumed is due to ADF not printing contributions less than 1%.

If anyone wants to look in more depth than I have, be my guest....

And as this is a huge improvement over the previous ADF code, I think  
it should make it into the 0.6 release.

Adam