Subject: g98 results and data mining

From: Bryan Putnam <[email-masked]>
Date: Sat, 8 Mar 2003 09:38:48 -0500 (EST)

Greetings CCL,

We're interested in performing a large number (thousands) of similar types
of Gaussian calculations, and then doing "data mining" on the results. For
example, we might want to look for patterns in the results of the
calculations, or examine which geometry configurations tend to produce
certain results, etc. So, graphs that would help us visualize what is
going on, or perform statistical analysis on the large collection of
outputs would be useful.

Is anyone aware of existing software that will parse the Gaussian input
files, or read the Gaussian archive files, and produce these kind of
reports? I see that Gaussian, Inc. mentions that the results of the
archive file can be interpreted by the "Browse Quantum Chemistry Database
System," but I haven't been able to find any specific information on that
system.

Thanks for any help or suggestions.
Bryan
--
Bryan Putnam, IT Research Computing Services
   Mathematical Sciences Building            Email: [email-masked]
   150 North University Street               Phone: 765.496.8225
   West Lafayette, IN 47907-2068               Fax: 765.494.0566
   http://www.purdue.edu/ITaP   http://www-rcd.cc.purdue.edu/~bfp/