Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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


[ Previous ] [ Next ] [ Index ]           Thu Feb 16 '12 3:52pm
[ Reply ] [ Edit ] [ Delete ]           This message read 698 times