[CP2K-user] [CP2K:16580] Basis Set Combination for Oxygen Atoms in Solid and Gas Phase

[john el berch]

Hello CP2K users,

 

Hope this post finds you well. I am currently studying the adsorption of 
different molecules on metal oxides. From previous entrances, I have seen 
that Short Range (SR) Molopt Basis sets are recommended for oxygen atoms in 
condensed phase systems (i.e. in oxides). Nonetheless, these SR basis sets 
might not be well suited for representing oxygen atoms in oxygen-containing 
gaseous adsorbates. For this case, would it be reasonable to use a more 
complete basis set just for the adsorbate’s oxygen atoms while maintaining 
the SR basis set for the oxygen atoms in the solid phase? This would be set 
up through the FORCE_EVAL/SUBSYS/KIND section, for instance:

 

    &KIND O1 #Oxygen atoms in the adsorbate molecule

      ELEMENT   O

      BASIS_SET DZVP-MOLOPT-GTH-q6

              POTENTIAL GTH-PBE-q6

    &END KIND 

 

    &KIND O2 #Oxygen atoms in the oxide

      ELEMENT   O

      BASIS_SET DZVP-MOLOPT-SR-GTH-q6

              POTENTIAL GTH-PBE-q6

    &END KIND

 

 Thanks!

 

John

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