[CP2K-user] [CP2K:16694] Basis Set Combination for Oxygen Atoms in Solid and Gas Phase

[Mona Abdelgaid]

Dear CP2K users,

 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!

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