[CP2K-user] [CP2K:16736] Re: Question about description of the GTH-dzv basis functions

[Akihiko Takamatsu]

Dear Dr. Iannuzzi

Thank you for taking the time to reply.
I would like information on the coefficients and exponents of the 3s 
orbital basis function.
Am I correct in interpreting that in this case, the coefficients are common 
to the 2s and 3s orbital basis functions?
Sorry if this is a misguided question.

Sincerely yours
Akihiko Takamatsu

2022年3月17日木曜日 19:23:26 UTC+9 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
>>
>

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