Basis sets and pseudopotentials
Which basis sets and/or pseudopotentials should I use?
When in doubt, always use the DZVP-MOLOPT-GTH basis set and the GTH-PBE pseudopotential.
- use OT for non-metallic systems for much greater performance, with a good preconditione
Reference:
CP2k, Argone wiki
CP2k+GROMACS
CP2K
CP2K_introduction
CP2K for hybrid functionals \