<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">In the paper by Perlt, Ray, Hansen, Malberg, Grimme & Kirchner, J. Chem. Phys. 148, 193835 (2018), <div class="">the implementation of B97-3c was compared to ORCA, since one the corrections is recommended to </div><div class="">be used in conjunction with the mTZVP that differs from the ones employed in CP2K. </div><div class="">The summary of the comparison, which you will find in the SI of the aforementioned paper, reads as: </div><div class="">
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<div class="column"><p class=""><span style="font-size: 12.000000pt; font-family: 'SFRM1200'" class="">"While the mean signed deviation is similar for both </span><span style="font-size: 12pt; font-family: SFRM1200;" class="">basis sets (ORCA: </span><span style="font-size: 12pt; font-family: CMR12;" class="">0</span><span style="font-size: 12pt; font-family: CMMI12;" class="">.</span><span style="font-size: 12pt; font-family: CMR12;" class="">06 </span><span style="font-size: 12pt; font-family: SFRM1200;" class="">kcal mol</span><span style="font-size: 8pt; font-family: CMSY8; vertical-align: 4pt;" class="">−</span><span style="font-size: 8pt; font-family: CMR8; vertical-align: 4pt;" class="">1</span><span style="font-size: 12pt; font-family: SFRM1200;" class="">, </span></p><p class=""><span style="font-size: 12pt; font-family: SFRM1200;" class="">CP2K: </span><span style="font-size: 12pt; font-family: CMSY10;" class="">−</span><span style="font-size: 12pt; font-family: CMR12;" class="">0</span><span style="font-size: 12pt; font-family: CMMI12;" class="">.</span><span style="font-size: 12pt; font-family: CMR12;" class="">06 </span><span style="font-size: 12pt; font-family: SFRM1200;" class="">kcal mol</span><span style="font-size: 8pt; font-family: CMSY8; vertical-align: 4pt;" class="">−</span><span style="font-size: 8pt; font-family: CMR8; vertical-align: 4pt;" class="">1</span><span style="font-size: 12pt; font-family: SFRM1200;" class="">), the mean absolute deviation
is significantly larger if the </span></p><p class=""><span style="font-size: 12pt; font-family: SFRM1200;" class="">TZVP-GTH basis set in CP2K is used (ORCA: </span><span style="font-size: 12pt; font-family: CMR12;" class="">0</span><span style="font-size: 12pt; font-family: CMMI12;" class="">.</span><span style="font-size: 12pt; font-family: CMR12;" class="">28 </span><span style="font-size: 12pt; font-family: SFRM1200;" class="">kcal mol</span><span style="font-size: 8pt; font-family: CMSY8; vertical-align: 4pt;" class="">−</span><span style="font-size: 8pt; font-family: CMR8; vertical-align: 4pt;" class="">1</span><span style="font-size: 12pt; font-family: SFRM1200;" class="">,
CP2K: </span><span style="font-size: 12pt; font-family: CMR12;" class="">0</span><span style="font-size: 12pt; font-family: CMMI12;" class="">.</span><span style="font-size: 12pt; font-family: CMR12;" class="">44 </span><span style="font-size: 12pt; font-family: SFRM1200;" class="">kcal mol</span><span style="font-size: 8pt; font-family: CMSY8; vertical-align: 4pt;" class="">−</span><span style="font-size: 8pt; font-family: CMR8; vertical-align: 4pt;" class="">1</span><span style="font-size: 12pt; font-family: SFRM1200;" class="">)."</span></p>
<p class="">Greetings, Thomas Kühne<span style="font-family: SFRM1200; font-size: 12pt;" class=""> </span><span style="font-size: 12pt; font-family: SFRM1200;" class=""> </span></p>
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</div></div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 02.12.2023 um 03:35 schrieb Daniel Count <<a href="mailto:daniel.f.count@gmail.com" class="">daniel.f.count@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">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 class=""><br class=""><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 class=""></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" class="">Dear Li, <div class=""><br class=""></div><div class="">yes we are typically using the BLYP GTH pseudopotentials. </div><div class=""><br class=""></div><div class="">Greetings, </div><div class="">Thomas Kühne<br class=""><div class=""><br class=""><blockquote type="cite" class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">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" class="">gmail.com</a> <<a href="" data-email-masked="" rel="nofollow" class="">flytomoo...@gmail.com</a>>:</div><br class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><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" class="">Dear Prof. Kühne,<span class=""> </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" class=""><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" class=""><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" class="">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" class=""><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" class=""><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" class="">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" class=""><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" class="">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" class=""><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" class=""><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 class=""></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" class="">Dear Ana, <div class=""><br class=""></div><div class="">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 class="">Even though not fully identical with the receipt of Grimme the following section with the standard TZVP basis set is the closest: </div><div class=""><br class=""></div><div class=""><p class="">&FORCE EVAL </p><p class=""><span style="white-space:pre" class=""> </span>&DFT</p><p class=""><span style="white-space:pre" class=""> </span>&XC</p><p class=""><span style="white-space:pre" class=""> </span>&XC FUNCTIONAL</p><p class=""><span style="white-space:pre" class=""> </span>&BECKE97<br class=""><span style="white-space:pre" class=""> </span>PARAMETRIZATION B97-3c </p><p class=""><span style="white-space:pre" class=""> </span>SCALE C 1.0<br class=""><span style="white-space:pre" class=""> </span>SCALE X 1.0</p><p class=""><span style="white-space:pre" class=""> </span>&END BECKE97</p><p class=""><span style="white-space:pre" class=""> </span>&END XC FUNCTIONAL </p><p class=""><span style="white-space:pre" class=""> </span>&vdW POTENTIAL</p><p class=""><span style="white-space:pre" class=""> </span>DISPERSION FUNCTIONAL PAIR POTENTIAL </p><p class=""><span style="white-space:pre" class=""> </span>&PAIR POTENTIAL</p><p class=""><span style="white-space:pre" class=""> </span>TYPE DFTD3(BJ)<br class=""><span style="white-space:pre" class=""> </span>PARAMETER FILE NAME dftd3.dat </p><p class=""><span style="white-space:pre" class=""> </span>REFERENCE FUNCTIONAL B97-3c</p><p class=""><span style="white-space:pre" class=""> </span>R CUTOFF 7.93766<br class=""><span style="white-space:pre" class=""> </span>CALCULATE C9 TERM<br class=""><span style="white-space:pre" class=""> </span>SHORT RANGE CORRECTION</p><p class=""><span style="white-space:pre" class=""> </span>&END PAIR POTENTIAL </p><p class=""><span style="white-space:pre" class=""> </span>&END vdW POTENTIAL</p><p class=""><span style="white-space:pre" class=""> </span>&END XC </p><p class=""><span style="white-space:pre" class=""> </span>&END DFT</p><p class="">&END FORCE EVAL </p><div class="">In conjunction with the MOLOPT basis sets you are using in my group we use DZVP-MOLOPT-SR as default … </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne</div><div class=""><br class=""><blockquote type="cite" class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">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" class="">gmail.com</a><span class=""> </span><<a rel="nofollow" class="">awer...@gmail.com</a>>:</div><br class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">Dear CP2K Developers and Users,<div class=""><br class=""></div><div class="">I would like to kindly ask you about the way of using B97-3C to get close to original definition.</div><div class=""><br class=""></div><div class="">I use the following sections along with TZVP-MOLOPT-GTH basis set, but I am not sure if I am correct:</div><div class=""><br class=""></div><div class="">&XC</div><div class=""> &XC_FUNCTIONAL <br class=""> &BECKE97<br class=""> PARAMETRIZATION B97-3C<br class=""> &END BECKE97<br class=""> &END XC_FUNCTIONAL<br class=""></div><div class=""><br class=""></div><div class=""> &vdW_POTENTIAL<br class=""> DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br class=""> &PAIR_POTENTIAL<br class=""> TYPE DFTD3(BJ)<br class=""> CALCULATE_C9_TERM .TRUE.<br class=""> REFERENCE_C9_TERM .TRUE.<br class=""> LONG_RANGE_CORRECTION .TRUE.<br class=""> PARAMETER_FILE_NAME ./dftd3.dat<br class=""> VERBOSE_OUTPUT .TRUE.<br class=""> REFERENCE_FUNCTIONAL BECKE97<br class=""> &END PAIR_POTENTIAL<br class=""> &END vdW_POTENTIAL<br class=""></div><div class="">...</div><div class=""><br class=""></div><div class="">Should I define DFTD3(BJ) with BECKE97 parametrization?</div><div class="">Should I use the pseudopotentials defined for PBE?</div><div class="">Am I doing anything wrong here? Could anybody comment on this, please?</div><div class="">Any additional tricks are needed here?</div><div class=""><br class=""></div><div class="">With best wishes,</div><div class="">Ana</div><div class=""><br class=""></div><div class=""><br class=""></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">--<span class=""> </span><br class="">You received this message because you are subscribed to the Google Groups "cp2k" group.<br class="">To unsubscribe from this group and stop receiving emails from it, send an email to<span class=""> </span><a rel="nofollow" class="">cp2k+uns...@googlegroups.com</a>.<br class="">To view this discussion on the web visit<span class=""> </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" class="">https://groups.google.com/d/msgid/cp2k/311c5e76-b7ab-4475-ad6f-c54690993fa3n%40googlegroups.com</a>.</div></blockquote></div></div><br class=""><div class=""><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" class=""><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" class=""><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" class=""><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" class=""><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" class="">==============================</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" class="">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" class="">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" class="">Chair of Theoretical Chemistry</div><div 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