CCL:G: Gaussian input file for QST2 calculation



 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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