Has the above input by Thomas K. ever been validated, e.g. for the water dimer binding energy, against the results of the reference implementation of "B97-3c" by Grimme provided in QC codes like ORCA?<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Thomas Kühne schrieb am Freitag, 17. März 2023 um 20:43:39 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Li, <div><br></div><div>yes we are typically using the BLYP GTH pseudopotentials. </div><div><br></div><div>Greetings, </div><div>Thomas Kühne<br><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 13.03.2023 um 07:16 schrieb flytomoo...@<a href="http://gmail.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://gmail.com&source=gmail&ust=1701570623810000&usg=AOvVaw3TLdEgLQJCGzwx9If2A45D">gmail.com</a> <<a href data-email-masked rel="nofollow">flytomoo...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline!important">Dear Prof. Kühne,<span> </span></span><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline!important">May I ask that if your group members specially optimize the GTH pseudopotentials for the B97-D functional (for the usage of B97-3c), or directly use the existing GTH pseudopotentials optimized for other functionals (e.g., BLYP, BP, or PBE)? Thanks in advance !</span><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline!important">Sincerely,</span><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline!important">Li</span><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div class="gmail_quote" style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" class="gmail_attr">在2022年4月21日星期四 UTC+8 05:33:10<Thomas Kühne> 写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Dear Ana, <div><br></div><div>the correct usage of B97-3c within CP2K is best described in Perlt, Ray, Hansen, Malberg, Grimme & Kirchner, J. Chem. Phys. 148, 193835 (2018). </div><div>Even though not fully identical with the receipt of Grimme the following section with the standard TZVP basis set is the closest: </div><div><br></div><div><p>&FORCE EVAL </p><p><span style="white-space:pre"> </span>&DFT</p><p><span style="white-space:pre"> </span>&XC</p><p><span style="white-space:pre"> </span>&XC FUNCTIONAL</p><p><span style="white-space:pre"> </span>&BECKE97<br><span style="white-space:pre"> </span>PARAMETRIZATION B97-3c </p><p><span style="white-space:pre"> </span>SCALE C 1.0<br><span style="white-space:pre"> </span>SCALE X 1.0</p><p><span style="white-space:pre"> </span>&END BECKE97</p><p><span style="white-space:pre"> </span>&END XC FUNCTIONAL </p><p><span style="white-space:pre"> </span>&vdW POTENTIAL</p><p><span style="white-space:pre"> </span>DISPERSION FUNCTIONAL PAIR POTENTIAL </p><p><span style="white-space:pre"> </span>&PAIR POTENTIAL</p><p><span style="white-space:pre"> </span>TYPE DFTD3(BJ)<br><span style="white-space:pre"> </span>PARAMETER FILE NAME dftd3.dat </p><p><span style="white-space:pre"> </span>REFERENCE FUNCTIONAL B97-3c</p><p><span style="white-space:pre"> </span>R CUTOFF 7.93766<br><span style="white-space:pre"> </span>CALCULATE C9 TERM<br><span style="white-space:pre"> </span>SHORT RANGE CORRECTION</p><p><span style="white-space:pre"> </span>&END PAIR POTENTIAL </p><p><span style="white-space:pre"> </span>&END vdW POTENTIAL</p><p><span style="white-space:pre"> </span>&END XC </p><p><span style="white-space:pre"> </span>&END DFT</p><p>&END FORCE EVAL </p><div>In conjunction with the MOLOPT basis sets you are using in my group we use DZVP-MOLOPT-SR as default … </div><div><br></div><div>Best, </div><div>Thomas Kühne</div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 20.04.2022 um 17:08 schrieb awer...@<a href="http://gmail.com/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://gmail.com/&source=gmail&ust=1701570623811000&usg=AOvVaw06QAyqwf5_GcASCJHgkvv3">gmail.com</a><span> </span><<a rel="nofollow">awer...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Dear CP2K Developers and Users,<div><br></div><div>I would like to kindly ask you about the way of using B97-3C to get close to original definition.</div><div><br></div><div>I use the following sections along with TZVP-MOLOPT-GTH basis set, but I am not sure if I am correct:</div><div><br></div><div>&XC</div><div> &XC_FUNCTIONAL <br> &BECKE97<br> PARAMETRIZATION B97-3C<br> &END BECKE97<br> &END XC_FUNCTIONAL<br></div><div><br></div><div> &vdW_POTENTIAL<br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> TYPE DFTD3(BJ)<br> CALCULATE_C9_TERM .TRUE.<br> REFERENCE_C9_TERM .TRUE.<br> LONG_RANGE_CORRECTION .TRUE.<br> PARAMETER_FILE_NAME ./dftd3.dat<br> VERBOSE_OUTPUT .TRUE.<br> REFERENCE_FUNCTIONAL BECKE97<br> &END PAIR_POTENTIAL<br> &END vdW_POTENTIAL<br></div><div>...</div><div><br></div><div>Should I define DFTD3(BJ) with BECKE97 parametrization?</div><div>Should I use the pseudopotentials defined for PBE?</div><div>Am I doing anything wrong here? Could anybody comment on this, please?</div><div>Any additional tricks are needed here?</div><div><br></div><div>With best wishes,</div><div>Ana</div><div><br></div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>--<span> </span><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<span> </span><a rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br>To view this discussion on the web visit<span> </span><a href="https://groups.google.com/d/msgid/cp2k/311c5e76-b7ab-4475-ad6f-c54690993fa3n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/311c5e76-b7ab-4475-ad6f-c54690993fa3n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1701570623811000&usg=AOvVaw3Z2AEcythN5FgX4bxt8YBj">https://groups.google.com/d/msgid/cp2k/311c5e76-b7ab-4475-ad6f-c54690993fa3n%40googlegroups.com</a>.</div></blockquote></div></div><br><div><div style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University 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style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href data-email-masked rel="nofollow">thomas...@upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="tel:+49%205251%20605726" value="+495251605726" target="_blank" rel="nofollow">+49/(0)5251/60-5726</a></div></div></div></div></div> </div> <br></div></blockquote></div> <p></p> -- <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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6bed0cc3-08f7-4724-8e54-e6d73da8abc5n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6bed0cc3-08f7-4724-8e54-e6d73da8abc5n%40googlegroups.com</a>.<br />