[CP2K-user] [CP2K:16697] Re: Basis Set Combination for Oxygen Atoms in Solid and Gas Phase

[Marcella Iannuzzi]

Yes you can use this strategy to distinguish among the oxygens 
regards
Marcella

On Thursday, March 10, 2022 at 11:41:53 PM UTC+1 mona.e.a... at gmail.com 
wrote:

> 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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