[CP2K-user] [CP2K:15379] BASIS SETS

[Tahere Kheshti]

Dear Sumit
We can use different basis sets for all atoms.

regards

Tahere

On Sun, May 16, 2021 at 11:12 AM sumit agrawal <sumitag... at gmail.com>
wrote:

> Hii,
>
> Can we use two BASIS SETS files (BASIS_MOLOPT and GTH_BASIS_SETS) and one
> POTENTIAL (GTH_POTENTIAL) file for my system?
>
> Since my system contains Ar, C, O atoms. In BASIS_MOLOPT I am
> getting TZV2P-MOLOPT-GTH basis sets for C and O. But for Ar i want to use
> the TZVP-GTH basis set, which is available in GTH_BASIS_SETS.
>
> Please help!!
>
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