[CP2K-user] [CP2K:21556] Re: Correlation consistent basis sets for Cerium

[Frederick Stein]

Dear Benjamin,
I have been working a lot with RI-MP2 and RI-RPA a lot in CP2K but only 
with main group elements. I am not aware of any correlation consistent 
basis sets for Cerium either but you can try one of the MOLOPT basis sets 
instead. Please check whether you need an additional set of polarization 
functions with higher angular momentum from the EMSL basis sets.
In addition, you should still apply the ADMM approximation. Although we do 
not have auxiliary basis sets for cerium, you can just use a smaller 
primary basis set of maybe double-zeta quality (please check the 
performance and the accuracy).
HTH,
Frederick

Benjamin Shi schrieb am Donnerstag, 19. Juni 2025 um 07:48:57 UTC+2:

> Dear CP2K users and developers,
>
> I am interested in studying Cerium dioxide with MP2 or RPA. There does not 
> seem to be any correlation consistent basis sets available for this 
> element. Are there ways to such basis sets for this element?
>
> Thanks,
> Benjamin
>

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