How to apply IRC in CP2K

S Ling lingsa... at
Mon Jan 5 12:40:30 UTC 2015


Another possibility is to run a single point VIBRATIONAL_ANALYSIS 
calculation at the transition state geometry which you have identified and 
get the cartesian displacements corresponding to the negative/imaginary 
vibrational frequency. Then you can add/subtract a fraction of the 
displacements (e.g. 0.2) to the geometry of your transition state and run a 
GEO_OPT calculation. Hopefully the calculations with addition/subtraction 
of the displacements will converge to your reactant and product, 
respectively. You will need to visualise the imaginary vibrational mode and 
double confirm this is the mode that you want to follow before you apply 
the geometry displacements.


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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