<div dir="ltr">Dear Tiziano Thomas: <div><br></div><div>I have tested the pob-DZVP, pob-TZVP, and pob-TZVPP, with<b> all electron potential</b> and<b> PBE XC</b> functions. They all work well for a bulk water at room temperature. </div><div><br></div><div>I am not sure whether <b>the mixture of the potential, XC and basis-set is very reasonable or not</b>. If there is any problem please help to point out. </div><div><br></div><div><br></div><div>One more question to Tiziano: </div><div><br></div><div>How to use the MOLOPT-derived augmentation basis sets (plus-pob-TZVP) included in the cp2k lib? <br></div><div>Is it something like diffuse basis-sets, which can be used combing with pob-XZVP? </div><div><br></div><div>Many thanks for you help!</div><div><br></div><div>Best regards, </div><div><br></div><div>YG Huang<br><div><br></div><div><br></div><div><br><br>在 2019年2月15日星期五 UTC下午7:41:59，yghu...@gmail.com写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Thomas and Tiziano: <div><br>Many thanks to both of you! </div><div><br></div><div>Best regards, </div><div><br></div><div>YGH</div><div>在 2019年2月15日星期五 UTC下午4:24:06，Tiziano Müller写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear YG Huang, <br>Dear Thomas, <br> <br>the Peintinger basis sets are part of the CP2K distribution package <br>since v6.1 (in data/BASIS_pob-TZVP). Also included are MOLOPT-derived <br>augmentation basis sets (plus-pob-TZVP). <br> <br>Best regards, <br>Tiziano <br> <br>On 15.02.19 16:38, Thomas Kühne wrote: <br>> Dear YG Huang, <br>> <br>> please find the updated file attached. <br>> The Peintinger basis set are denoted <br>> as pob-DZVP, pob-TZVP etc. <br>> Please do not forget to cite their paper! <br>> <br>> Best, <br>> Thomas Kühne <br>> <br>> -- <br>> You received this message because you are subscribed to the Google <br>> Groups "cp2k" group. <br>> To unsubscribe from this group and stop receiving emails from it, send <br>> an email to <a rel="nofollow">cp2k+...@googlegroups.com</a> <br>> <mailto:<a rel="nofollow">cp2k+uns...@<wbr>googlegroups.com</a>>. <br>> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a> <br>> <mailto:<a rel="nofollow">cp...@googlegroups.com</a><wbr>>. <br>> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" 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" rel="nofollow" target="_blank" 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>. <br>> <br>> <br>>> Am 15.02.2019 um 16:10 schrieb Thomas Kühne <br>>> <<a rel="nofollow">tdk...@mail.uni-paderborn.de</a> <mailto:<a rel="nofollow">tdku...@mail.uni-<wbr>paderborn.de</a>>>: <br>>> <br>>> Dear YG Huang, <br>>> <br>>> my postdoc will arrange the basis set and sent you <br>>> and the CP2K repository the updated file during the <br>>> course of next week. <br>>> <br>>> Best regards, <br>>> Thomas Kühne <br>>> <br>>>> Am 15.02.2019 um 12:06 schrieb y huang <<a rel="nofollow">yghu...@gmail.com</a> <br>>>> <mailto:<a rel="nofollow">yghu...@gmail.com</a>>>: <br>>>> <br>>>> Dear Prof. Thomas: <br>>>> <br>>>> Many thanks for your help! <br>>>> I found the reference paper about the Peintinger all-enectron basis <br>>>> sets. <br>>>> But I can not find the basis set file in the lib of cp2k. <br>>>> Could you help to point out how can I get the basis file? <br>>>> <br>>>> Best regards, <br>>>> <br>>>> YG Huang <br>>>> ------------------ <br>>>> <a rel="nofollow">yghu...@gmail.com</a> <mailto:<a rel="nofollow">yghu...@gmail.com</a>> <br>>>> Department of Chemistry, <br>>>> Nanjing University, <br>>>> Jiangsu, China <br>> <br>> ============================== <br>> Thomas D. Kühne <br>> Dynamics of Condensed Matter <br>> Chair of Theoretical Chemistry <br>> University of Paderborn <br>> Warburger Str. 100 <br>> D-33098 Paderborn <br>> Germany <br>> <a rel="nofollow">tdk...@mail.upb.de</a> <mailto:<a rel="nofollow">tdk...@mail.upb.de</a>> <br>> +49/(0)5251/60-5726 <br>> <br>> -- <br>> You received this message because you are subscribed to the Google <br>> Groups "cp2k" group. <br>> To unsubscribe from this group and stop receiving emails from it, send <br>> an email to <a rel="nofollow">cp2k+...@googlegroups.com</a> <br>> <mailto:<a rel="nofollow">cp2k+uns...@<wbr>googlegroups.com</a>>. <br>> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a> <br>> <mailto:<a rel="nofollow">cp...@googlegroups.com</a><wbr>>. <br>> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" 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" rel="nofollow" target="_blank" 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>. <br> <br>-- <br>Tiziano Müller <br>University of Zurich <br>Department of Chemistry <br>Winterthurerstrasse 190 <br>CH-8057 Zürich <br> <br>Tel: +41 44 63 54234 <br><a href="http://www.chem.uzh.ch" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.chem.uzh.ch\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEaSd80M-dQwlA8q5GEKkKY5wRCiQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.chem.uzh.ch\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEaSd80M-dQwlA8q5GEKkKY5wRCiQ';return true;">www.chem.uzh.ch</a> <br><a rel="nofollow">tizia...@chem.uzh.ch</a> <br></blockquote></div></div></blockquote></div></div></div>