[CP2K:7370] Getting rid of multiple imaginary frequencies after CI-NEB Calculation

S Ling lingsa... at gmail.com
Sun Jan 24 23:15:39 UTC 2016


In addition to what I have suggested in my previous post, you may double
check whether the first imaginary mode with the most negative frequency is
exactly the mode that you want to follow (based on your chemical
intuition) by visualising the vibrations using MOLDEN. If not, then perhaps
you should follow another mode.


On 24 January 2016 at 22:33, Natalie Austin <natalie... at gmail.com>

> Thank you SL I will try you suggestion and let you know how it goes.
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