<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear eftrsd, <div class=""><br class=""></div><div class="">the website is accessing the files within cp2K/data. The correct </div><div class="">one for the particular basis set you are requesting is: </div><div class=""><a href="https://github.com/cp2k/cp2k/blob/master/data/BASIS_MOLOPT" class="">https://github.com/cp2k/cp2k/blob/master/data/BASIS_MOLOPT</a></div><div class="">Therein the TZV2PX-MOLOPT-GTH-q4 for carbs is present. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<br class=""><div><br class=""></div><div>P.S. BTW, I am also able to retrieve the correct basis sets and PPs </div><div>also vie Pierre Beaujean’s website … </div><div><br class=""><blockquote type="cite" class=""><div class="">Am 03.07.2024 um 12:56 schrieb rashe...@<a href="http://gmail.com" class="">gmail.com</a> <<a href="mailto:rashedeffat@gmail.com" class="">rashedeffat@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Hi Frederick,<div class=""><br class=""><div class="">Thanks for your response. Actually, the 7.1 and 9.1 versions are the only available options on the HPC that I can use currently. I am actually having trouble running a job on this HPC. So I would appreciate it a lot if someone ran the attached job oon their hardware and let me know if the run was successful. </div><div class=""><br class=""></div><div class="">Thanks,</div><div class="">eftrsd<br class=""><br class=""></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 3, 2024 at 11:09:09 AM UTC+3 Frederick Stein wrote:<br class=""></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="">Dear eftrsd,</div><div class="">I have never heard of this page before but if you mean the parameters for Carbon, then I am able to find them there. I am sure that you are able to find the parameters in the data directory (compare the current <a href="https://github.com/cp2k/cp2k/tree/master/data" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/tree/master/data&source=gmail&ust=1720090268513000&usg=AOvVaw3wl98MmUxAxWjV37QSHUjR" class="">https://github.com/cp2k/cp2k/tree/master/data</a>) of your CP2K installation.<br class=""></div><div class="">Anyways, is there a specific reason to stick to such an old version released 5 years ago? The current release is 2024.1.</div><div class="">Best,</div><div class="">Frederick<br class=""></div><br class=""><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a href="" data-email-masked="" rel="nofollow" class="">rashe...@gmail.com</a> schrieb am Dienstag, 2. Juli 2024 um 18:17:08 UTC+2:<br class=""></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<div class=""><br class=""><div class="">Sometime ago, I used cp2k version 2.6 with the basis set <b class=""><font color="#0000ff" class="">TZV2PX-MOLOPT-GTH-q4</font></b> with the potential <b class=""><font color="#0000ff" class="">GTH-PBE-q4</font></b>. I am now preparing cp2k files to be used in version 7.1, however, I cannot find this basis set in the updated data files found here:</div><div class=""><br class=""></div><div class=""><a href="https://cp2k-basis.pierrebeaujean.net/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://cp2k-basis.pierrebeaujean.net/&source=gmail&ust=1720090268513000&usg=AOvVaw0BP71YWqCNf7v9AAGRZndm" class="">https://cp2k-basis.pierrebeaujean.net/</a></div><div class=""><br class=""></div><div class="">Has it been renamed? Can I still use the older data files with the newer cp2k versions?</div><div class=""><br class=""></div><div class="">Thanks</div><div class="">eftrsd</div></div></blockquote></div></blockquote></div><div class=""><br class="webkit-block-placeholder"></div>
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