<div dir="ltr">Dear Prof. Hutter,<div>Thank you very much for your early reply and guidance. I will trying using other double-zeta basis sets in Gaussian.</div><div><div>Sincerely, </div><div>Tian Hua</div><div> </div> 在 2020年6月4日星期四 UTC+8下午9:16:38，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi This option is, afaik, in G16 not available. They use another type of pseudopotentials. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="CYbHJHVGAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="CYbHJHVGAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="CYbHJHVGAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "Hua Tian" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="CYbHJHVGAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> Date: 06/04/2020 12:43PM Subject: [CP2K:13455] How to use the MOLOPT-SR basis sets and GTH pseudopotentials in Gaussian (09 or 16) package Dear CP2K developers, I am sorry to bother you for a problem about the use of the feature parameters in CP2K. I wonder if I can use the MOLOPT-SR basis sets and GTH pseudopotentials in Gaussian (09 or 16) package (by using the “genecp” keyword.). If yes, what should I do to change the format of them (e.g., for the DZVP-MOLOPT-SR basis sets and GTH pseudopotentials for H.)? Thank you for your attention to my consultations. Sincerely, Tian Hua H DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q1 1 2 0 1 5 2 1 10.068468228533 -0.033917444900 0.059193775500 0.009905134400 2.680222868089 -0.122202212100 0.843318328900 0.122449566500 0.791501539122 -0.443818861200 -1.155707115500 0.477183240900 0.239116150487 -0.453182186600 0.049479621200 0.547919678200 0.082193184441 -0.131612861500 0.522708738000 0.869031854000 H GTH-PBE-q1 GTH-PBE 1 0.20000000 2 -4.17890044 0.72446331 0 -- 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="javascript:" target="_blank" gdf-obfuscated-mailto="CYbHJHVGAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/088f8024-83be-4475-bc56-55b045c471c0%40googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/088f8024-83be-4475-bc56-55b045c471c0%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/088f8024-83be-4475-bc56-55b045c471c0%40googlegroups.com';return true;">https://groups.google.com/d/msgid/cp2k/088f8024-83be-4475-bc56-55b045c471c0%40googlegroups.com</a>. </blockquote></div></div>