<div dir="ltr"><br><div>Dear Matthias, <br></div><div><br></div><div>Thank you for your email, <br></div><div><br></div><div>Yes I was reading and then I found a similar post of the same question for Fe basis set and pseudopotential.</div><div><br></div><div>best, <br></div><div><br></div><div>Andres .<br></div>El martes, 6 de noviembre de 2018, 14:37:47 (UTC+1), Matthias Krack escribió:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> <div link="blue" vlink="purple" lang="EN-US"> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">Dear Andres</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">A basis set should only be used with the pseudopotential for which it was optimised. An invalid combination of pseudopotential and basis set will be at best computationally inefficient and in most cases it will produce unreliable or even wrong results.</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">HTH</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">Matthias</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> </span></p> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="9AqBxtoZCwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="9AqBxtoZCwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> <b>On Behalf Of </b>Andres Ortega<br> <b>Sent:</b> Dienstag, 6. November 2018 11:37<br> <b>To:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="9AqBxtoZCwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:10905] Ruthenium Basis Set</span></p> <p class="MsoNormal"> </p> <div> <div> <p class="MsoNormal">Dear CP2K users, </p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">I was wondering if you could help me with something. </p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">I am working with a system that contains Ru(III) atoms. </p> </div> <div> <p class="MsoNormal">For this, I have been using TZVP-MOLOPT-SR-GTH basis set, and I have used a Potential with 8 charges (q8)</p> </div> <div> <p class="MsoNormal">I noticed that the basis set is from q16 instead of q8. </p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Is it possible to use the TZVP with a potential of q8 for the valence or instead should I used the q16?</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">best, </p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Andres Ortega. </p> </div> <div> <p class="MsoNormal">LSMO EPFL</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal"> </p> </div> </div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="9AqBxtoZCwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="9AqBxtoZCwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.</p> </div> </div> </blockquote></div>