From owner-chemistry[ AT ]ccl.net Fri Aug 26 12:59:25 2005
From: "CCL" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL: CCL question about limitations of PCM
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X-Original-From: khunter#%#mta.ca
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Sent to CCL by: khunter#%#mta.ca
We are investigating a transition state of a proton transfer mechanism.  We 
successfully modelled such a state in the gas phase and are now looking at the 
solvation effects using the PCM method.  However, the transfering hydrogen is 
unbound (according to the gas phase) and upon trying to do a solvation 
calculation we receive the following error.

 United Atom Topological Model (UA0  parameters set).
 UA0: Hydrogen   21 is unbound. Keep it explicit at all point on the
 UA0: potential energy surface to get meaningful results.

Is this error a limitation of the PCM or does anyone have advice on how to 
correct this error?  Any assistance would be greatly appreaciated.