[CP2K-user] [CP2K:22327] Re: Basis set for Zn atom

[Frederick Stein]

Dear Samira,
The latest releases provide consistent pseudopotentials and basis sets for 
the whole periodic table as BASIS_MOLOPT_UZH and POTENTIAL_UZH (and in the 
latest release 2026.2 each with the version number).

Sakineh Akbari Nia (Samira) schrieb am Mittwoch, 15. Juli 2026 um 18:11:27 
UTC+2:

> Hi everyone,
>
> I am currently performing a geometry optimization of an isolated ZnPc 
> (Zinc Phthalocyanine) molecule in CP2K. My current input uses the 
> DZVP-MOLOPT-SR-GTH basis set for all atoms.
>
> I would like to improve the accuracy of my calculation by moving to a 
> TZVP-level basis set. However, I have noticed that TZVP or T2ZVP basis sets 
> do not seem to be available for the Zinc atom within the standard MOLOPT 
> library.
>
> Are there recommended, well-tested alternative basis sets for Zinc that 
> are compatible with the DZVP-MOLOPT-SR-GTH sets used for the C, N, and H 
> atoms (O as well, since it is needed for the next calculations)?
>
> For reference, I am using the GTH-PBE-q12 pseudopotential.
>
> Best regards,
>
> Samira
>

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