[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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