CCL:G: Gaussian input file for QST2 calculation
- From: "Dipankar Roy" <dipankarroy^^iitb.ac.in>
- Subject: CCL:G: Gaussian input file for QST2 calculation
- Date: Fri, 15 Sep 2006 10:48:07 +0530 (IST)
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
***********************************************
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