Subject: charges fro X-ray

From: Bill Laidig <[email-masked]>
Date: Wed, 02 Sep 1998 09:58:31 -0400

All,

I was wondering if anyone knows of any work, etc. in extracting
quantities such as partially atomic charges, etc. from experimental
densities obtained by small molecule crystallography.  Also, if
anyone knows of any X-ray programs that do this or of any utilities
that extract information such as ESP's, etc., from the x-ray data that
can be passed into a standard QC code.

Thanks in advance, Bill

P.S. I know such quantities as partial atomic charges are not uniquely
defined, but, analogously to QC, for a given definition useful trends,
etc. may be deduced.
-- 
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