Basis set for Zn atom

[Sakineh Akbari Nia (Samira)]

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

[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).