Posted by Angelo Giussani on January 25, 2013 at 12:12:34:
I have a question about the implementation of Minimum Energy Path (MEP) in the Molcas software. Accordingly to the manual and to our experience, the algorithns of optimization will continue untill it find an energy barrier. But, which is the minimul ammount of an energy barrier that will make the MEP optimization stop? And, it is possible to define an energy barrier, in order that the MEP will stop only if it found an energy barrier above the given value?
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