NMR calculations with hybrid functionals in 2025.1

[Konstantin Tokarev]

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

[Sergio Tavares]

Hello.

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

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