<div dir="ltr">Dear Tiziano: <div> </div><div>Just report some more progress with one more question. </div><div> </div><div>We have tested the force on one ion moving in water with TDDFT.</div><div>The results show that the force based on both pob-TZVP and pob-TZVPP are much more fluctuating than that with pob-TZVP+plus-MOlPLOT. </div><div>We think that the later is more reasonable. </div><div> </div><div>The question is how can I get the Molplot optimization basis-sets for pob-TZVPP? I think we need more tests to make a solid ground for our application in future. </div><div> </div><div>Many thanks for your help! </div><div> </div><div>YG Huang 在 2019年3月9日星期六 UTC上午6:48:04，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, Am 09.03.19 um 01:47 schrieb <a href="javascript:" target="_blank" gdf-obfuscated-mailto="mwqm4m-tBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">yghu...@gmail.com</a>: > Dear Tiziano Thomas: > > I have tested the pob-DZVP, pob-TZVP, and pob-TZVPP, with*all electron > potential* and*PBE XC* functions. They all work well for a bulk water > at room temperature. > > I am not sure whether *the mixture of the potential, XC and basis-set > is very reasonable or not*. If there is any problem please help to point > out. Given that the Peintinger basis sets were optimized for solid state calculations I guess it would be better to use something like the MOLOPT(-SR) basis sets instead. There should be a lot of papers available describing bulk water simulation with CP2K to get an idea on optimal parameters. > > One more question to Tiziano: > > How to use the MOLOPT-derived augmentation basis sets (plus-pob-TZVP) > included in the cp2k lib? > Is it something like diffuse basis-sets, which can be used combing with > pob-XZVP? In recent versions of CP2K (6.1+) you can specify the BASIS_SET keywordin the &KIND section multiple times and CP2K will combine the mentioned basis sets. Best regards, Tiziano > Many thanks for you help! > > Best regards, > > YG Huang > > > > > 在 2019年2月15日星期五 UTC下午7:41:59，<a>yghua...@gmail.com</a>写道： > > Dear Thomas and Tiziano: > > Many thanks to both of you! > > Best regards, > > YGH > 在 2019年2月15日星期五 UTC下午4:24:06，Tiziano Müller写道： > > Dear YG Huang, > Dear Thomas, > > the Peintinger basis sets are part of the CP2K distribution package > since v6.1 (in data/BASIS_pob-TZVP). Also included are > MOLOPT-derived > augmentation basis sets (plus-pob-TZVP). > > Best regards, > Tiziano > > On 15.02.19 16:38, Thomas Kühne wrote: > > Dear YG Huang, > > > > please find the updated file attached. > > The Peintinger basis set are denoted > > as pob-DZVP, pob-TZVP etc. > > Please do not forget to cite their paper! > > > > Best, > > Thomas Kühne > > > > -- > > 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>cp2k+...@googlegroups.com</a> > > <mailto:<a>cp2k+uns...@googlegroups.com</a>>. > > To post to this group, send email to <a>cp...@googlegroups.com</a> > > <mailto:<a>cp...@googlegroups.com</a>>. > > 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/group/cp2k</a> > <<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/group/cp2k</a>>. > > 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/optout</a> > <<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/optout</a>>. > > > > > >> Am 15.02.2019 um 16:10 schrieb Thomas Kühne > >> <<a>tdk...@mail.uni-paderborn.de</a> > <mailto:<a>tdku...@mail.uni-paderborn.de</a>>>: > >> > >> Dear YG Huang, > >> > >> my postdoc will arrange the basis set and sent you > >> and the CP2K repository the updated file during the > >> course of next week. > >> > >> Best regards, > >> Thomas Kühne > >> > >>> Am 15.02.2019 um 12:06 schrieb y huang <<a>yghu...@gmail.com</a> > >>> <mailto:<a>yghu...@gmail.com</a>>>: > >>> > >>> Dear Prof. Thomas: > >>> > >>> Many thanks for your help! > >>> I found the reference paper about the Peintinger > all-enectron basis > >>> sets. > >>> But I can not find the basis set file in the lib of cp2k. > >>> Could you help to point out how can I get the basis file? > >>> > >>> Best regards, > >>> > >>> YG Huang > >>> ------------------ > >>> <a>yghu...@gmail.com</a> <mailto:<a>yghu...@gmail.com</a>> > >>> Department of Chemistry, > >>> Nanjing University, > >>> Jiangsu, China > > > > ============================== > > Thomas D. Kühne > > Dynamics of Condensed Matter > > Chair of Theoretical Chemistry > > University of Paderborn > > Warburger Str. 100 > > D-33098 Paderborn > > Germany > > <a>tdk...@mail.upb.de</a> <mailto:<a>tdk...@mail.upb.de</a>> > > +49/(0)5251/60-5726 > > > > -- > > 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>cp2k+...@googlegroups.com</a> > > <mailto:<a>cp2k+uns...@googlegroups.com</a>>. > > To post to this group, send email to <a>cp...@googlegroups.com</a> > > <mailto:<a>cp...@googlegroups.com</a>>. > > 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/group/cp2k</a> > <<a href="https://groups.google.com/group/cp2k" 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