From qftramos@usc.es  Fri Dec 23 04:30:25 1994
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Date: Fri, 23 Dec 1994 09:55:44 +0100
From: qftramos@usc.es (Antonio Fernandez Ramos)
Message-Id: <199412230855.AA18375@uscmail.usc.es>
To: chemistry@ccl.net
Subject: POLYRATE questions


Dear netters:

	I am beginning to use POLYRATE in intramolecular proton
transfer in symmetric wells,i.e.,malonaldehide and similar systems. 
I have decided to use a numerical surface with the POTENTIAL=unit30 
option,and I have got some doubts: 
-How could I extrapole the MEP after reactants or products?
-How many points are necessary to obtain right results?
-The effect of tunneling in the malonaldehyde is very important,
Do I need to use large curvature tunneling to obtain the rate constant
and evaluate the kinetic isotope effect in these molecules to obtain
good results?
-Do I need to know how large the reaction coordinate is to make these calculations?

Thanks and best regards.

Antonio F. Ramos

e-mail:qftramos@usc.es