[CP2K-user] [CP2K:21875] Re: Questions on feasibility double hybrids >500 atom system

[bmk]

Thank you very much!

Op donderdag 2 oktober 2025 om 12:17:32 UTC+2 schreef Frederick Stein:

> Dear bmk,
> 1+3. Calculations using double hybrid functionals are generally possible. 
> CP2K supports double hybrid functionals based on MP2, SOS-MP2 and RPA 
> including analytical nuclear gradients and stress tensors. I have already 
> done that in CP2K pretty extensively, see my list of publications: 
> https://scholar.google.com/citations?view_op=list_works&hl=de&user=Pn4YqtsAAAAJ 
> for some ideas. You may also check the supporting information with the 
> respective input files for ideas on how to set up these calculations. 
> Meanwhile, CP2K supports the D4 correction as well.
> 2. A system of your size was already feasible 10 years ago using CP2K. 
> Mauro Del Ben (see https://doi.org/10.1021/ct4002202) ran calculations 
> using up to 512 water molecules. I have only tried 128 water molecules so 
> far (with RPA gradients on the now decommissioned Piz Daint).
> Best,
> Frederick
> bmk schrieb am Donnerstag, 2. Oktober 2025 um 11:34:54 UTC+2:
>
>> 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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