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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