Subject: CCL:G98 PES Optimization convergence

From: "Dr. Peter Burger" <[email-masked]>
Date: Fri, 8 Jan 1999 19:08:33 +0100 (MET)

Dear netters,

I hope this question is not too simple to be posted..

Anyways, I am trying to do a relaxed potential energy scan within 
Gaussian98. Since the geometries I am scanning are eventually far off
from their equilibrium geometries the default geometry
optimization convergence criteria cannot be achieved. Hence, I would 
like to change these criteria to values specified in the input file or
check the convergence based on energy changes between each optimization 
cycle. 

I am aware of the keyword Loose, but that's not quite what I am looking 
for. I have also noticed the keyword OPT=Expert but do not quite know how
to deal with it.

Any input is highly appreciated 

Best regards 

Peter Burger

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Peter Burger
University of Zuerich