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

[Fabian]

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,
Fabian
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
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/c6b09ad2-d365-4533-b39f-a5e2c3e55a16n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230112/abf009d2/attachment.htm>