[CP2K-user] [CP2K:21891] Which all-electron basis sets are suitable for liquids?

[Jürg Hutter]

Hi

All basis sets in BASIS_MOLOPT_UZH have been derived using the MOLOPT method.
Therefore all basis sets in the file can be used efficiently in periodic calculations.
I don't see why you think that this is not the case for the **MOLOPT-GGA-ae basis sets.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Xu Heseri <huaheseri at gmail.com>
Sent: Friday, October 10, 2025 2:15 PM
To: cp2k
Subject: [CP2K:21890] Which all-electron basis sets are suitable for liquids?

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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