[CP2K-user] Difference between DZVP-MOLOPT-GTH and DZVP-MOLOPT-SR-GTH-q18?
polla... at gmail.com
Wed Aug 28 18:48:24 UTC 2019
Specifically the ones you listed, yes there would be a tangible difference
between SR and non-SR variants. SR basis sets have greatly reduced
diffusivity to the basis functions, making them faster to reach
convergence. They come at a small cost to accuracy in terms of basis set
incompleteness errors. However, DZVP-MOLOPT-SR-GTH and
DZVP-MOLOPT-SR-GTH-q18 mean the same thing. The basis set format for CP2K
is as follows,
Element symbol Name of the basis set Alias names
So DZVP-MOLOPT-SR-GTH-q18 is the alias for the basis set
DZVP-MOLOPT-SR-GTH. q18 refers to the number of valence electrons. The
convention in the POTENTIAL file is just the opposite,
Ni GTH-PBE-q18 GTH-PBE
On Wednesday, August 28, 2019 at 3:00:07 PM UTC-3, Stephen Vicchio wrote:
> I am new to CP2K and still setting up my calculations. I noticed something
> the other day in the following talk that is confusing me (on slide 12):
> When selecting a MOLOPT basis set, is there a difference between Ni
> DZVP-MOLOPT-GTH and DZVP-MOLOPT-SR-GTH-q18? The presentation mentions if I
> call DZVP-MOLOPT-SR-GTH-q18 that there will be 18 valence electrons
> included in the pseudopotential; is that correct? If I call DZVP-MOLOPT-GTH
> there would be no valence electrons in the pseudopotential? I've tried
> searching online for an answer, but I haven't been able to find anything
> Also, I've read the original paper from VandeVondele and Hutter (2007).
> Does anyone have any other recommended readings on the MOLOPT basis sets?
> Thank you!
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