How to apply IRC in CP2K

Matt W MattWa... at
Mon Jan 5 11:25:47 UTC 2015


I don't think there is IRC functionality available directly. 

What might work is to use the dimer transition state search method in 
reverse - run one step, see which direction it would have moved the 
simulation uphill, instead move downhill and repeat. Whether this is 
directly equivalent to IRC, I don't know off hand.


On Sunday, December 21, 2014 7:26:18 AM UTC, Linus.Xing 邢登辉 wrote:
> Can CP2K do IRC calcualtion ? There must be some method to confirm if the 
> TS is right the connection between reactant and product we set.
> Best wishes!
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