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Re^6: irc calculation

gensz
genoffrie@gmail.com


On Wed Feb 15 '12 8:49pm, Luca Maidich wrote
--------------------------------------------
>Yes, to the best of my knowledge the IRCDATA file contains the geometries of the IRC that you have found. I do not remember to have been able to see IRC direcly from the output file...

>Regards
>Luca

>On Wed Feb 15 '12 6:03pm, gensz wrote
>-------------------------------------
>>Thank you so much Luca Maidich... I just want to clear things, i'm going to load the IRCDATA file, not the output file after running the irc?...thnks

what'll i do if i got these error:
!!!!! TOO MANY STEPS TAKEN IN CONSTRAINED OPTIMIZATION
MAX GIVEN (MXOPT) =    20


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