Transition State CP2K

Gerard pareras niell gpar... at gmail.com
Thu Apr 12 14:12:53 UTC 2018


Dear colleges.

I'm a very new user in CP2K and I'm trying to find the transition state of 
this reaction:

It is the first step of the Hydroformylation of alkenes catalysed with Co.
I found that the best way to find a good TS is running first a NEB 
calculation and after that a Dimer one. I've started with the NEB 
calculation but the energies that I obtained are the same than the ground 
state. As I'm very new I have no clue where is the error in the input, I 
would be very grateful if you could take a look on this! 
I've attached the input, output and XYZ files that I used. Moreover I 
plotted the energies obtained. 

PS. Does it exist another method to find TS?

Thank you so much!

Gerard
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