From: Hugh Chaffey-M. <hug...@ch...> - 2009-05-16 17:09:15
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On Friday 15 May 2009 15:01:09 Noel O'Boyle wrote: > Looking at http://cclib.sourceforge.net/wiki/index.php/Parsed_Data, > there's the hessian. Is this what you're looking for? No. I'm looking for the vector dE/dx, i.e. the first derivatives of the energy with respect to atomic coordinates. Regard Hugh |