[CP2K-user] [CP2K:21872] Questions on feasibility double hybrids >500 atom system

bmk bas.kreupeling at gmail.com
Thu Oct 2 09:34:54 UTC 2025


Dear CP2K users/developers,

I am training machine learning potentials on hybrid single points, but I 
would like to try something as described in here 
<https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202413637> and 
perform DH single points in CP2K. In order to do that I would (probably) 
need access to a GPU cluster, but before I write a proposal I would like to 
know if this is a good idea: 

   1. Is it possible to perform revDSD-PBEP86-D3(BJ) single points in CP2K? 
   If not, are there other DHF you recommend for organic reactions?
   2. Are DH single points possible/feasible for my systems? See below for 
   some details on my systems
   3. With my systems, would it feasible to obtain the nuclear gradients?

Some details on my system:

   1. periodic cubic box with side lengths of 22.5 A
   2. 545 atoms: 215 H, 11 O, 215 C, 6 F, 2 S and 200 Cl

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