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Date: Thu, 08 Jul 1999 17:03:01 +0900
From: maoxiang <xmao(+ at +)iris.sipp.ac.cn>
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Subject: question about the GAMESS-UK
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Hi, everyone:
    I am using GAMESS-UK to search transition state. I can view the
break of the bonds in MOLDEN, but I do not know which kind of the energy
the gamess-UK gave is important, which one is the activation energy of
the reaction. I have ask someone nearby , he says that I should do IRC,
I know it can be done in MOPAC, but my problem is how I can do it in
GAMESS-UK, and how I can know the point of the transition state in the
energy curve. Hope to hear from you soon. Many thanks.


Regards,
Mao 



  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|  Mao Xiang                                                      |
|  Lab of Molecular Regulation for Microbial Secondary Metabolism |
|  Shanghai institute of Plant Physiology, Academia Sinica        |
|  300 Fenglin Road, Shanghai, China, 200032                      |
|  Tel: +86-21-64042090-4791                                      |
|  Fax: +86-21-64042385                                           |
  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~