[CP2K-user] Difference between DZVP-MOLOPT-GTH and DZVP-MOLOPT-SR-GTH-q18?
Stephen Vicchio
svi... at g.clemson.edu
Wed Aug 28 18:00:07 UTC 2019
All,
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):
https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_basis_pseudo.pdf
.
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
helpful.
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!
Stephen
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