[CP2K-user] [CP2K:17406] BLYP functional for Pt

[Lucas Lodeiro]

Hello,
I am searching for the GTH-BLYP-q18 PP of Pt too. Somebody has it?
Regards

El mié, 27 jul 2022 a las 0:37, Aki Tan (<sales.153015 at gmail.com>) escribió:

> Hello,
> I am trying to run a DFT calculation with Pt using PBE and BLYP.
>
> For PBE, I used the following lines, and it works.
>     &KIND Pt
>       ELEMENT   Pt
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q18
>       POTENTIAL GTH-PBE-q18
>      &END KIND
>
> For BLYP, I cannot find GTH-BLYP in "GTH_POTENTIALS" file.
>     &KIND Pt
>       ELEMENT   Pt
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q18
>       POTENTIAL ???
>      &END KIND
>
> The following paper used BLYP for CO/Pt system, so I believe CP2k provides
> BLYP for Pt, but I was not able to find it. If anyone has any ideas, it
> would be much appreciated.
> (First-Principles Simulations of an Aqueous CO/Pt(111) Interface, J. Phys.
> Chem. C 2018, 122, 24068−24076)
>
>
>
>
>
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