[cclib-devel] adf and symmetry > C1

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

Mulliken/C-squared population analysess are broken for ADF files that  
have more symmetry than C1; presumably, this affects other methods.  
As far as I can tell, it's actually a problem with the parser because  
the mocoeffs matrix is block-diagonal as a result of stored symmetry  
elements. That is, the first n rows correspond to the first symmetry  
label with n elements instead of the usual first n rows corresponding  
to the n lowest molecular orbitals. This is with SVN revision number  
354.

NH3.adfout has been added to the data directory as an example case.

Adam