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Re^6: $IRC keyword definition
Luca Maidich
luca.maidich@gmail.com
Dear Leira,
I think it depends on the particular system you are investigating. Have you checked the geometry with a graphical molecular editor? Do they look different?
Another thing to check could be the parameters you used during the IRC jobs to "walk down" from the saddle, did you use the same convergence criteria for each step and as threshold to decide when you have reached the minimum?
Last but not least, it would be helpful to see your files in order to be more specific in helping you.Kind Regards
Luca
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Fri Jun 7 '13 0:45am
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