[CP2K-user] [CP2K:21025] Discrepancy in Basis Set File

[Kha Trinh]

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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