[CP2K-user] [CP2K:16732] Re: Question about description of the GTH-dzv basis functions

[Marcella Iannuzzi]

Dear Akihiko

This basis set (DZVP-GTH-q10) is for 10 valence electrons, i.e., it 
includes both 2s and 3s, in addition to the 2p.
It has to be associated with the corresponding pseudo potential for 10 
valence electrons. 


Regards
Marcella


On Thursday, March 17, 2022 at 9:12:21 AM UTC+1 Akihiko Takamatsu wrote:

> 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?
>
> Mg DZV-GTH
> 1
> 2 0 1 6 3 2
> 28.4894000448 -0.0662729183 0.0165018731 0.0000000000 0.0464558886 
> 0.0000000000
> 11.7278204570 <(727)%20820-4570> -0.1706135571 0.0374283767 0.0000000000 
> 0.1664914738 0.0000000000
> 4.4443941842 0.2494781478 -0.0517347280 0.0000000000 0.3580941241 
> 0.0000000000
> 1.6070266284 0.6423214818 -0.2647624258 0.0000000000 0.4356599896 
> 0.0000000000
> 0.5690630460 0.2933234669 -0.0948461091 0.0000000000 0.2229558550 
> 0.0000000000
> 0.0763496459 -0.0002717019 1.0630071183 1.0000000000 0.0085986529 
> 1.0000000000
>
> Thanks in advance.
> Akihiko Takamatsu
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/946effff-3358-4f86-b045-67b4fefcc2b9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220317/c1a24222/attachment.htm>