Subject: transition state search

From: "Dr. Ibrahim Noorbatcha" <[email-masked]>
Date: Fri, 7 May 1999 15:35:19 +0800 (MYT)

Dear ALL,

I think my query about TS search has been misunderstood.  As a result, I
got several replies regarding the availability of QM softwares.  From 
the several requests that I have received for a summary of replies, I think 
there is enough interest in this topic.  Hence let me rephrase my 
question.    

My original question is: (emphasis added)

>Given a potential energy function of a molecular system, are there any 
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
>software available which can locate the transition state?.  

For example, there are several programs available which can be used to 
locate a minimum in a function.  However, locating a transition state 
is not trivial.  When I teach energy minimization techniques, I ask the 
students to minimize the functions using several techniques.  I thought of 
including the transition state search techniques also in my lectures.  
For this purpose, it would be very nice if I can have a stand alone 
program  which can be used to locate a transition state for a given 
potential energy function, if it exists.  

In response to my original question, Didier MATHIEU directed my attention 
to Introduction to Computational Chemistry book by Frank Jensen. 
I do not have access to this book.  Does any body know whether this book 
gives the program also along with the algorithm?. Any body there willing 
to share their program and/or experience with various transition 
state search techniques.    

thanks,
ibrahim
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     Dr. Ibrahim Ali Noorbatcha     Email: [email-masked]
     Department of Chemistry        Phone: 603-759-4260
     Universiti Malaya              Fax  : 603-759-4193
     50603 Kuala Lumpur
     Malaysia
 
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