Re: [cclib-devel] CDA!

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

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