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:

  # 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:

  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

[Krack Matthias]

Dear Kha

 

The official source for pseudopotentials and basis sets is the cp2k/data folder of the CP2K GitHub repository.

 

Best

 

Matthias

 

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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[Kha Trinh]

Hi Matthias,

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

Best regards,

Kha

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