From owner-chemistry {*at*} ccl.net Fri Sep 15 03:17:00 2006
From: "Dipankar Roy dipankarroy=iitb.ac.in" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian input file for QST2 calculation
Message-Id: <-32541-060915021813-10906-wq4t3Fy4WEyGHqy+ML1qxg++server.ccl.net>
X-Original-From: "Dipankar Roy" <dipankarroy^^iitb.ac.in>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;charset=iso-8859-1
Date: Fri, 15 Sep 2006 10:48:07 +0530 (IST)
MIME-Version: 1.0


Sent to CCL by: "Dipankar Roy" [dipankarroy!A!iitb.ac.in]
Hi,
QST2 input format is

#ROUTE CARD(level of theory and basis set) OPT=QST2 FREQ

Reactants  C2H5*  +  C2H4

Charge Multiplicity

coordinates of C2H5*  +  C2H4

Product

Charge Multiplicity

coordinates of C4H9*


That is the standard input format. Please check the Gaussian user manual
for more information.
hope this will work.

-Dipankar Roy


> Sent to CCL by: "Daniel  Glossman-Mitnik" [daniel.glossman/a\cimav.edu.mx]
> Dear netters:
>
> I want to optimize the transition state for the reaction:
>
>      C2H5*  +  C2H4      C4H9*
>
> (that is, ethyl radical + acetylene to give   butyl radical)
>
> by using the QST2 facility in Gaussian 03.
>
> Can anybody help me by sending the Gaussian input file  for this
> calculation ?
>
> Thanks in advance.  Best regards,
>
>                                                                                Daniel>
>
>
>


***********************************************
   Dipankar Roy
   Graduate Student of Prof. R. B. Sunoj
   Computational Chemistry Laboratory
   Dept. of Chemistry
   Indian Institute of Technology, Bombay
   India - 400076
   Phone: +91-22-2576-4130(lab)
   URL: http://www.geocities.com/dipankar_roy79/dipankar.html
***********************************************

 GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE
 GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT.
                       - PROF. LEN SHAPIRO, NDSU