[CP2K-user] [CP2K:20921] Pseudopotential molecular calculation

[Jürg Hutter]

Hi

see
J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter.
 Comput. Phys. Commun. 167, 103-128 (2005).
 QUICKSTEP: Fast and accurate density functional calculations using a mixed
 Gaussian and plane waves approach.
 https://doi.org/10.1016/j.cpc.2004.12.014

and yes, you can use GAPW without pseudopotentials.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Raghavendra Venkatraman <vraghav1240nm at gmail.com>
Sent: Tuesday, November 26, 2024 11:52 AM
To: cp2k
Subject: [CP2K:20916] Pseudopotential molecular calculation

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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