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Re^8: irc calculation

gensz
genoffrie@gmail.com


On Thu Feb 16 '12 3:52pm, Luca Maidich wrote
--------------------------------------------
>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
>


I've tried MAXOPT from 0-20 but still it says too many steps taken in constrained optimization..can you please help me with the input file?
please? thanks


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