From chemistry-request #at# ccl.net Tue Nov 25 12:49:27 2003
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From: Lacramioara Negureanu <lnegur1..at..lsu.edu>
To: chemistry..at..ccl.net
Subject: thermochemistry with NwChem
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Date: Tue, 25 Nov 2003 11:48:52 -0600
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Hello

I would like to use NwChem to calculate ( ab initio) thermochemical data (
enthalpy, entropy, electronic energy) ;

There is any way to get these energyes , besides vibrational frequencies,
with NwChem???

I would really appreciate any help

lacra