Subject: transition state calcul

From: [email-masked] (Joseph S Brunzelle)
Date: Wed, 21 May 1997 11:13:36 -0700

Hi everyone !!
	I have been trying to do a ts calculation within spartan and I've
actually have results.  The only problem is that I don't know exactly how to
best interpet them in relation to what is a possible ts.  Does anyone know of
some good references ranging from easy to more complex material.  This would
help me understand and allow me to perform a more accurate calculation.  Also
if there is advice for the use of the ts calculation within spartan, it would
be great.

Thank you in advance!!!

Please respond to [email-masked], I will post a summary once I receive
the info.

-- 
 ------------------------------------------------------------------------
 Joseph S. Brunzelle ([email-masked])               
 Loyola University of Chicago       
 Dept. of Chemistry                 
 Chicago, IL 60626                      
 Tel. 773-508-3132                        
 Fax. 773-508-3086
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From: "Wayne Huang" <[email-masked]>
Date: Wed, 21 May 1997 15:03:38 -0700

On May 21, 11:13am, Joseph S Brunzelle wrote:
> Subject: CCL:transition state calcul
> Hi everyone !!

There are a few general references there dealing with transition state
modeling.
Warren Hehre's "Practical Strategies for Electronic Structure Calculations"
has a chapter devoted for obtaining TS and verifying reaction path.

The easy way to identify a specific TS is to run a frequency calculation on
the optimized structure and animate the one and only one imaginary mode
and see what reaction of this normal mode correponds to.

Moreover, I am working a project of archiving organic reactions and have
collected 100+ transition structures with frequencies at several typical
levels of theories. Such structures will be in upcoming Spartan 5.0 as
TS building templates. Let me know if any specific TS-related question
you have and I will gladly take a look at it.

--Wayne

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