[CP2K-user] [CP2K:21892] Which all-electron basis sets are suitable for liquids?

[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

在2025年10月10日星期五 UTC+2 15:16:57<Jürg Hutter> 写道：

> 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... at googlegroups.com <cp... at googlegroups.com> on behalf of Xu 
> Heseri <huah... 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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