[CP2K-user] [CP2K:21890] Which all-electron basis sets are suitable for liquids?

[Xu Heseri]

Dear CP2K developers,

I am a bit confused about which all-electron basis sets are suitable for 
simulating liquids under periodic boundary conditions. To my understanding, 
the SVP/TZVPP/QZVPP-MOLOPT-GGA-ae basis sets in the BASIS_MOLOPT_UZH file 
should be used for isolated molecules, while the pob-TZVP(-rev2) basis sets 
in the BASIS_pob file are optimized for solid-state calculations. There are 
many other all-electron basis sets in the cp2k/data folder, but there seem 
to be no descriptions indicating whether they are suitable for isolated 
molecules or condensed-phases.

Could you please kindly consider clarifying this in the documentation or 
elsewhere? Thank you very much!

Sincerely,
Xu

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