[CP2K-user] [CP2K:20916] Pseudopotential molecular calculation

[Raghavendra Venkatraman]

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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