[CP2K-user] [CP2K:18314] Re: Running *only* the D3 correction

Fabian belleflamme.fabian at gmail.com
Thu Jan 12 10:06:00 UTC 2023

Dear Arthur,

since the D3 correction is based on the molecular geometry only, you could 
set up a calculation with MAX_SCF 0, loose thresholds/cutoffs and extract 
only the dispersion correction from the output file.  

However, it would be a lot more efficient to directly use the dftd3 program 
provided by 
Grimme: https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3

Kind regards,
Arthur France-Lanord schrieb am Mittwoch, 11. Januar 2023 um 16:24:11 UTC+1:

> Hi there, 
> Is it possible in cp2k to set up a calculation computing *only* a D3 
> correction, given a structure?
> thanks, 
> Arthur

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