[CP2K-user] [CP2K:10905] Ruthenium Basis Set

[Andres Ortega]

Dear Matthias, 

Thank you for your answer again, I was wondering if I could ask something 
else related to the Basis set of Ruthenium, 

I checked the rest of the basis set for Ru, and all of them were optimized 
for q16. I was wondering then ,
which kind of basis set the potential Ru -q8 is supposed to be used with?

thank you, 


Best, 

Andres 
El martes, 6 de noviembre de 2018, 14:37:47 (UTC+1), Matthias Krack 
escribió:
>
> Dear Andres
>
>  
>
> A basis set should only be used with the pseudopotential for which it was 
> optimised. An invalid combination of pseudopotential and basis set will be 
> at best computationally inefficient and in most cases it will produce 
> unreliable or even wrong results.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Andres 
> Ortega
> *Sent:* Dienstag, 6. November 2018 11:37
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:10905] Ruthenium Basis Set
>
>  
>
> Dear CP2K users, 
>
>  
>
> I was wondering if you could help me with something. 
>
>  
>
> I am working with a system that contains Ru(III) atoms. 
>
> For this, I have been using TZVP-MOLOPT-SR-GTH basis set, and I have used 
> a Potential with 8 charges (q8)
>
> I noticed that the basis set is from q16 instead of q8. 
>
>  
>
> Is it possible to use the TZVP with a potential of q8 for the valence or 
> instead should I used the q16?
>
>  
>
>  
>
> best, 
>
>  
>
> Andres Ortega. 
>
> LSMO EPFL
>
>  
>
>  
>
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