[CP2K-user] [CP2K:21543] NMR calculations with hybrid functionals in 2025.1

[Sergio Tavares]

Hello.

You can run GAPW with hybrid functionals and use linear response for
shielding calculations in the latest version.



Em dom., 15 de jun. de 2025, 05:41, Konstantin Tokarev <annulen at gmail.com>
escreveu:

> Hello CP2K community,
>
> I've found threads from 2015 [1] and 2018 [2] saying that NMR calculations
> with hybrid functionals were not implemented in CP2K. Is this still the
> case?
>
> [1] https://groups.google.com/g/cp2k/c/OuTdfRw9Aek/m/3DEwGAeWgzYJ
> [2] https://groups.google.com/g/cp2k/c/MPK3IkwLKY0/m/9Bh08yNjBAAJ
>
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