<p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><font face="Times New Roman" size="3">Dear CP2K User Community,</font></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><font face="Times New Roman" size="3">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:</font></p><li style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><p><font face="Times New Roman" size="3"><strong>From</strong> <a href="https://cp2k-basis.pierrebeaujean.net">CP2K Basis Set Database</a>:</font></p><p><font face="Times New Roman" size="3"># URL: https://cp2k-basis.pierrebeaujean.net/api/basis/DZVP-GTH/data?elements=H<br /># BUILD: 06/08/2024 @ 14:19<br /># FETCHED: 09/01/2025 @ 22:31<br /># ---<br /># H [8s1p|2s1p]<br /># SOURCE: https://github.com/cp2k/cp2k/raw/ac0226eb549c7ef1ea50d0597d545f29d4c8fc87/data/GTH_BASIS_SETS#L17<br />H DZVP-GTH-q1 DZVP-GTH<br />2<br />1 0 0 4 2<br /> 8.374435000900 -0.028338046100 0.000000000000<br /> 1.805868146000 -0.133381005200 0.000000000000<br /> 0.485252832800 -0.399567606300 0.000000000000<br /> 0.165823693200 -0.553102754100 1.000000000000<br />2 1 1 1 1<br /> 0.727000000000 1.000000000000<br /></font></p></li><li style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><p><font face="Times New Roman" size="3"><strong>From</strong> <a rel="noopener" href="https://github.com/cp2k/cp2k/blob/master/data/HFX_BASIS">CP2K GitHub Repository</a>:</font></p><div><font face="Times New Roman" size="3">H DZVP-GTH<br /> 3<br /> 1 0 0 3 1<br /> 8.3744350009 -0.0283380461 <br /> 1.8058681460 -0.1333810052 <br /> 0.4852528328 -0.3995676063 <br /> 1 0 0 1 1<br /> 0.1658236932 1.0000000000<br /> 2 1 1 1 1<br /></font><div><font face="Times New Roman" size="3"> 0.7270000000 1.0000000000 <br /></font></div></div><div><p><font face="Times New Roman" size="3">With that being said, I am reaching out to understand:</font></p><ol><li><font face="Times New Roman" size="3">Which source should I consider the "official" or most accurate for my DFT calculations?</font></li><li><font face="Times New Roman" size="3">Are such discrepancies expected, and if so, how should they be interpreted?</font></li></ol><p><font face="Times New Roman" size="3">Thank you very much for your time and assistance.</font></p><p><font face="Times New Roman" size="3">Best regards,<br />Kha</font></p></div></li>
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