[CP2K-user] [CP2K:16729] Question about description of the GTH-dzv basis functions

Akihiko Takamatsu akihikotakamatsu2436 at gmail.com
Thu Mar 17 08:12:21 UTC 2022

Hello. Sorry to bother you.
I am a new CP2K user.
I am contacting you because I have a question.
That is regarding the interpretation of the information provided in the 
file of GTH basis functions.
I have referred to the information on CP2K basis functions, but I am not 
sure how the valence electrons are handled.
I want to use the GTH-dzv basis function for Mg.
The valence electrons of Mg should contain 3s electrons, but the principal 
quantum number n is only listed as 2.
I suspect that the file information below only provides information on the 
basis functions for 2s and 2p electrons.
Does it matter if 3s electrons are not included?
This may be a minor misunderstanding on my part, but would anyone care to 
discuss it?

2 0 1 6 3 2
28.4894000448 -0.0662729183 0.0165018731 0.0000000000 0.0464558886 
11.7278204570 -0.1706135571 0.0374283767 0.0000000000 0.1664914738 
4.4443941842 0.2494781478 -0.0517347280 0.0000000000 0.3580941241 
1.6070266284 0.6423214818 -0.2647624258 0.0000000000 0.4356599896 
0.5690630460 0.2933234669 -0.0948461091 0.0000000000 0.2229558550 
0.0763496459 -0.0002717019 1.0630071183 1.0000000000 0.0085986529 

Thanks in advance.
Akihiko Takamatsu

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