Re: [cclib-devel] CDA!

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

Was this issue resolved in the end?

On 23/01/07, Adam Tenderholt <a-t...@st...> wrote:
> I have added some more code for the CDA method. It now reproduces the
> numbers (well, still off by a factor of two and am hopefully going to
> hear back from Frenking about this soon) that the C++ version of CDA
> gives. I have also created a wiki page on how to use it: http://
> cclib.sourceforge.net/wiki/index.php/Charge_Decomposition_Analysis
>
> I haven't tested my implementation against a "real" molecule with an
> appreciable number of basis functions, nor I have tested it against
> unrestricted S > 0 systems or fragments.
>
> Adam
>
>
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