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

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

--
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+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/09d51ec3-153c-482d-a2ae-677d47491745n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/09d51ec3-153c-482d-a2ae-677d47491745n%40googlegroups.com?utm_medium=email&utm_source=footer>.

[Xu Heseri]

Dear Prof. Hutter,

Thank you very much for your expert guidance. I misunderstood the applicability of the SVP/TZVPP/QZVPP-MOLOPT-GGA-ae basis sets, because they were optimized based on the def2-SVP/TZVPP/QZVPP basis sets, which are typically not used for periodic calculations in Gaussian. Additionally, I found that in liquid water simulations using the GAPW method, the calculation with the TZVPP-MOLOPT-GGA-ae basis sets is much slower than that with the TZV2P-MOLOPT-PBE-GTH-qX basis sets.

May I further ask if there are other basis sets suitable for liquid systems? Thank you very much!

Sincerely,

Xu