[CP2K-user] [CP2K:21033] Discrepancy in Basis Set File

[Kha Trinh]

Hi Matthias,

Thank you so much, I really appreciate your quick response.

Best regards,
Kha

On Fri, Jan 10, 2025 at 3:48 AM Krack Matthias <matthias.krack at psi.ch>
wrote:

> Dear Kha
>
>
>
> The official source for pseudopotentials and basis sets is the cp2k/data
> folder of the CP2K GitHub repository
> <https://github.com/cp2k/cp2k/tree/master/data>.
>
>
>
> Best
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Kha
> Trinh <minhkha010301 at gmail.com>
> *Date: *Friday, 10 January 2025 at 00:00
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:21025] Discrepancy in Basis Set File
>
> Dear CP2K User Community,
>
> I hope this message finds you well. My name is Kha, and I am new to using
> DFT calculations and CP2K for my research.While working on setting up a
> system, I noticed a discrepancy in the basis set definitions for hydrogen
> (H) when obtained from two different sources:
>
> ·  * From* CP2K Basis Set Database <https://cp2k-basis.pierrebeaujean.net>
> :
>
> # URL:
> https://cp2k-basis.pierrebeaujean.net/api/basis/DZVP-GTH/data?elements=H
> # BUILD: 06/08/2024 @ 14:19
> # FETCHED: 09/01/2025 @ 22:31
> # ---
> # H [8s1p|2s1p]
> # SOURCE:
> https://github.com/cp2k/cp2k/raw/ac0226eb549c7ef1ea50d0597d545f29d4c8fc87/data/GTH_BASIS_SETS#L17
> H  DZVP-GTH-q1 DZVP-GTH
> 2
> 1 0 0 4 2
>   8.374435000900 -0.028338046100  0.000000000000
>   1.805868146000 -0.133381005200  0.000000000000
>   0.485252832800 -0.399567606300  0.000000000000
>   0.165823693200 -0.553102754100  1.000000000000
> 2 1 1 1 1
>   0.727000000000  1.000000000000
>
> ·  * From* CP2K GitHub Repository
> <https://github.com/cp2k/cp2k/blob/master/data/HFX_BASIS>:
>
> H DZVP-GTH
>   3
>   1  0  0  3  1
>         8.3744350009  -0.0283380461
>         1.8058681460  -0.1333810052
>         0.4852528328  -0.3995676063
>   1  0  0  1  1
>         0.1658236932   1.0000000000
>   2  1  1  1  1
>
>         0.7270000000   1.0000000000
>
> With that being said, I am reaching out to understand:
>
> 1.      Which source should I consider the "official" or most accurate
> for my DFT calculations?
>
> 2.      Are such discrepancies expected, and if so, how should they be
> interpreted?
>
> Thank you very much for your time and assistance.
>
> Best regards,
> Kha
>
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