[CP2K-user] [CP2K:16445] ALL potentials for elements Rb-Rn

[hutter at chem.uzh.ch]

Hi

the results should not depend on the rloc value used for the
ALL potential, at least not if the value is within a reasonable
range. For the Rb-Rn elements I would suggest a value of 0.50.
Of course, testing is still needed, but you don't need an element
specific optimization.

best regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                E-mail: hutter at chem.uzh.ch 
Universität Zürich                  
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp2k at googlegroups.com wrote: -----
To: "cp2k" <cp2k at googlegroups.com>
From: "Daniil Ivanov" 
Sent by: cp2k at googlegroups.com
Date: 01/07/2022 02:05PM
Subject: [CP2K:16441] ALL potentials for elements Rb-Rn

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 distribution. 

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.

Daniil  
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