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 -- 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 <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/c2a78626-6501-4641-98ab-d9649ebcea93n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c2a78626-6501-4641-98ab-d9649ebcea93n%40googlegroups.com</a>.