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

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

Hopefully fixed in SVN revision 356---initial tests of MPA gave  
expected results for handful of molecular orbitals.

Adam

On Sep 29, 2006, at 4:06 PM, Adam Tenderholt wrote:

> 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
>
>
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