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Re^7: irc calculation

Luca Maidich
luca.maidich@gmail.com

Hi gensz,
this error means that during the search for the IRC path you exceeded the maximum number of steps for the optimization of a single path point. You can try to modify this value by setting MXOPT=value (where value is a number, default value=20) in $IRC group. Here is the meaning of the keyword extracted from the manual

--- Start ---
MXOPT maximum number of contrained optimization steps for each IRC point (default=20)
-- End ---

Regards
Luca

On Thu Feb 16 '12 3:09am, gensz wrote
>what'll i do if i got these error:
>!!!!! TOO MANY STEPS TAKEN IN CONSTRAINED OPTIMIZATION
> MAX GIVEN (MXOPT) =    20

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