[CP2K-user] [CP2K:22324] 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

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