[CP2K-user] [CP2K:16441] ALL potentials for elements Rb-Rn

Daniil Ivanov dan15101992 at gmail.com
Fri Jan 7 13:05:26 UTC 2022

Hello everyone,

I am testing the periodic GAWP calculations in cp2k with jorge-DZV-DKH 
basis set  (10.1063/1.3072360; 10.1080/00268976.2010.499377; 
10.1016/j.theochem.2010.09.007; 10.1016/j.cplett.2015.11.013), which 
requires the Douglas–Kroll–Hess 2nd order scalar relativistic calculations 
requested relativistic core Hamiltonian. For iodine it seems to be working. 
However, there is no data about ALL potentials for all other elements 
heavier than Kr. As I understand, the only unknown parameter of these ALL 
potentials is *rloc*, which is the range of Gaussian ionic charge 

May anybody help to find them for all other elements in Rb-Rn range? Or 
maybe they can be calculated somehow... At least I found out that *rloc *is 
the same for all potentials and GTH-PBE potentials for many H-Kr elements, 
but not for all. As far as I understand, they are different for B, C, N, O, 
F, Na, Mg, Zn, and I.


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