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Re^9: irc calculation
I tried to run your input file and at the end of the output you can read
IT IS POSSIBLE THAT THE NEXT IRC POINT IS CLOSE TO A MINIMUM
so probably the geoemtry is not that of the TS. How did you locate the saddle point? If you want we can continue our talk by mail and the post here on the forum a summary in order to avoid overloading the thread.
Just a comment on the MXOPT keyword, if does not converge in 20 iterations you should set a greater value to achieve the convergence, not a smaller one.
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Fri Feb 17 '12 4:34pm
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