From chemistry-request@www.ccl.net  Fri Jan  8 13:08:38 1999
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Date: Fri, 8 Jan 1999 19:08:33 +0100 (MET)
From: "Dr. Peter Burger" <chburger@aci.unizh.ch>
To: CHEMISTRY@www.ccl.net
Subject: CCL:G98 PES Optimization convergence
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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

----------------------------------
Peter Burger
University of Zuerich


From chemistry-request@www.ccl.net  Fri Jan  8 14:22:28 1999
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Date: Fri, 8 Jan 1999 13:22:10 -0600 (CST)
From: Ohyun Kwon <kwonohy@mail.auburn.edu>
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To: Eugene Leitl <root@lrz.uni-muenchen.de>
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Subject: Re: CCL:Re: CCL:G:Cerius2/Gaussview
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Dear Eugene
I think molden is also o.k. for reading Gamess outputs and you can find
some programs for visualization of GAMESS outputs from Dr. Gorden's
following web site.

http://www.msg.ameslab.gov/GAMESS/Graphics/Graphics.html

Ohyun Kwon
Department of Chemistry
Auburn University
Auburn, AL 36849

On Mon, 4 Jan 1999, Eugene Leitl wrote:

> 
> Are there any free tools for GAMESS visualization?
> 
> Regards,
> Eugene
> 
> On Thu, 31 Dec 1998, Ohyun Kwon wrote:
> > Dear Dr. Xie;
> > I think molden is pretty nice and you don't have to pay. You can download
> > it form the following
> > website(http://www.caos.kun.nl/~schaft/molden/molden.html) freely.
> 
>