[CP2K-user] [CP2K:20918] Re: Pseudopotential molecular calculation

[Marcella Iannuzzi]

Hi ..
 Pseudopotential are not needed with all electron basis sets
Regards
Marcella

On Tuesday, November 26, 2024 at 12:23:22 PM UTC+1 Rag wrote:

> HI All,
>
> I have a basic question with CP2K; why do we have to choose 
> pseudopotential for molecular calculation. In general, when we run 
> molecular jobs on other programs like Gaussian, or Psi4, we do not give 
> specify an pseudopotential, there is only the method and basis set; 
> however, why does CP2K ask for pseudopotential for molecular calculations.
>
> Thank you 
>

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