[CP2K-user] Ruthenium Basis Set

[Andres Ortega]

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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181106/2cefd5bc/attachment.htm>