[CP2K-user] [CP2K:16911] Pseudopotential and Basis Set

LUIS OCTAVIO DE ARAUJO luisaraujo at alunos.utfpr.edu.br
Tue May 3 17:16:38 UTC 2022


Hi,

I have a question about the use of basis sets from Basis Set Exchange with 
CP2K. I'm using the M06 functional in my input file with a def2-SVP basis 
set. In subsection &KIND ..., I need to define a BASIS_SET and POTENTIAL, 
right? Can I use ECP_POTENTIAL in cp2k/data directory for this calculation? 
If I can't, how can I generate the POTENTIAL file in accordance with this 
functional/basis set?

Greetings  

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