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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Dear Kha<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The official source for pseudopotentials and basis sets is the cp2k/data folder of the
<a href="https://github.com/cp2k/cp2k/tree/master/data">CP2K GitHub repository</a>.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Kha Trinh <minhkha010301@gmail.com><br>
<b>Date: </b>Friday, 10 January 2025 at 00:00<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:21025] Discrepancy in Basis Set File<o:p></o:p></span></p>
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<p style="margin-left:36.0pt"><span style="font-family:"Times New Roman",serif;color:black">Dear CP2K User Community,</span><span style="color:black"><o:p></o:p></span></p>
<p style="margin-left:36.0pt"><span style="font-family:"Times New Roman",serif;color:black">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:</span><span style="color:black"><o:p></o:p></span></p>
<p style="margin-left:36.0pt"><span style="font-family:Symbol">·</span> <strong>
From</strong><span style="font-family:"Times New Roman",serif"> <a href="https://cp2k-basis.pierrebeaujean.net">CP2K Basis Set Database</a>:</span><o:p></o:p></p>
<p style="margin-left:36.0pt"><span style="font-family:"Times New Roman",serif"># 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</span><o:p></o:p></p>
<p style="margin-left:36.0pt"><span style="font-family:Symbol">·</span> <strong>
From</strong><span style="font-family:"Times New Roman",serif"> <a href="https://github.com/cp2k/cp2k/blob/master/data/HFX_BASIS">CP2K GitHub Repository</a>:</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Times New Roman",serif">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</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Times New Roman",serif"> 0.7270000000 1.0000000000 </span><o:p></o:p></p>
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<p style="margin-left:36.0pt"><span style="font-family:"Times New Roman",serif">With that being said, I am reaching out to understand:</span><o:p></o:p></p>
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<![if !supportLists]><span style="mso-list:Ignore">1.<span style="font:7.0pt "Times New Roman"">
</span></span><![endif]><span style="font-family:"Times New Roman",serif">Which source should I consider the "official" or most accurate for my DFT calculations?</span><o:p></o:p></p>
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<![if !supportLists]><span style="mso-list:Ignore">2.<span style="font:7.0pt "Times New Roman"">
</span></span><![endif]><span style="font-family:"Times New Roman",serif">Are such discrepancies expected, and if so, how should they be interpreted?</span><o:p></o:p></p>
<p style="margin-left:36.0pt"><span style="font-family:"Times New Roman",serif">Thank you very much for your time and assistance.</span><o:p></o:p></p>
<p style="margin-left:36.0pt"><span style="font-family:"Times New Roman",serif">Best regards,<br>
Kha</span><o:p></o:p></p>
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