[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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