<div dir="ltr">Hi Matthias,<div> </div><div>Thank you so much, I really appreciate your quick response.</div><div> </div><div>Best regards,</div><div>Kha</div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jan 10, 2025 at 3:48 AM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div> <div lang="en-CH"> <div> Dear Kha 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" target="_blank">CP2K GitHub repository</a>. Best Matthias <div id="m_-2438473197555642587m_-642609963644899810mail-editor-reference-message-container"> <div> <div> <div style="border-width:1pt medium medium;border-style:solid none none;border-color:rgb(181,196,223) currentcolor currentcolor;padding:3pt 0cm 0cm"> From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Kha Trinh <<a href="mailto:minhkha010301@gmail.com" target="_blank">minhkha010301@gmail.com</a>> Date: Friday, 10 January 2025 at 00:00 To: cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> Subject: [CP2K:21025] Discrepancy in Basis Set File </div> 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 <a href="https://cp2k-basis.pierrebeaujean.net" target="_blank">CP2K Basis Set Database</a>: # URL: <a href="https://cp2k-basis.pierrebeaujean.net/api/basis/DZVP-GTH/data?elements=H" target="_blank">https://cp2k-basis.pierrebeaujean.net/api/basis/DZVP-GTH/data?elements=H</a> # BUILD: 06/08/2024 @ 14:19 # FETCHED: 09/01/2025 @ 22:31 # --- # H [8s1p|2s1p] # SOURCE: <a href="https://github.com/cp2k/cp2k/raw/ac0226eb549c7ef1ea50d0597d545f29d4c8fc87/data/GTH_BASIS_SETS#L17" target="_blank">https://github.com/cp2k/cp2k/raw/ac0226eb549c7ef1ea50d0597d545f29d4c8fc87/data/GTH_BASIS_SETS#L17</a> 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 <a href="https://github.com/cp2k/cp2k/blob/master/data/HFX_BASIS" target="_blank">CP2K GitHub Repository</a>: <div> 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 <div> 0.7270000000 1.0000000000 </div> </div> <div> With that being said, I am reaching out to understand: 1.<span style="font-style:normal;font-variant-caps:normal;font-weight:normal;font-stretch:normal;font-size:7pt;line-height:normal;font-family:"Times New Roman";font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal"> Which source should I consider the "official" or most accurate for my DFT calculations? 2.<span style="font-style:normal;font-variant-caps:normal;font-weight:normal;font-stretch:normal;font-size:7pt;line-height:normal;font-family:"Times New Roman";font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal"> Are such discrepancies expected, and if so, how should they be interpreted? Thank you very much for your time and assistance. Best regards, Kha </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/4f9a499a-9eb5-4377-bc25-972abf85537an%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/4f9a499a-9eb5-4377-bc25-972abf85537an%40googlegroups.com</a>. </div> </div> </div> </div> </div> -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/Fdp-duoa6jY/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/Fdp-duoa6jY/unsubscribe</a>. 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