[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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