<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="">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="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">&FORCE EVAL </p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&DFT</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&XC</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&XC FUNCTIONAL</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&BECKE97<br class=""><span class="Apple-tab-span" style="white-space: pre;"> </span>PARAMETRIZATION B97-3c </p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>SCALE C 1.0<br class=""><span class="Apple-tab-span" style="white-space: pre;"> </span>SCALE X 1.0</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&END BECKE97</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&END XC FUNCTIONAL </p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&vdW POTENTIAL</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>DISPERSION FUNCTIONAL PAIR POTENTIAL </p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&PAIR POTENTIAL</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>TYPE DFTD3(BJ)<br class=""><span class="Apple-tab-span" style="white-space: pre;"> </span>PARAMETER FILE NAME dftd3.dat </p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>REFERENCE FUNCTIONAL B97-3c</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>R CUTOFF 7.93766<br class=""><span class="Apple-tab-span" style="white-space: pre;"> </span>CALCULATE C9 TERM<br class=""><span class="Apple-tab-span" style="white-space: pre;"> </span>SHORT RANGE CORRECTION</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&END PAIR POTENTIAL </p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&END vdW POTENTIAL</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&END XC </p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span class="Apple-tab-span" style="white-space: pre;"> </span>&END DFT</p><p class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">&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><br class=""><blockquote type="cite" class=""><div class="">Am 20.04.2022 um 17:08 schrieb awer...@<a href="http://gmail.com" class="">gmail.com</a> <<a href="mailto:aweresiuk@gmail.com" class="">aweresiuk@gmail.com</a>>:</div><br class="Apple-interchange-newline"><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="webkit-block-placeholder"></div> -- <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 <a href="mailto:cp2k+unsubscribe@googlegroups.com" class="">cp2k+unsubscribe@googlegroups.com</a>.<br class=""> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/311c5e76-b7ab-4475-ad6f-c54690993fa3n%40googlegroups.com?utm_medium=email&utm_source=footer" 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="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">==============================</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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:thomas.kuehne@upb.de" class="">thomas.kuehne@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-variant-position: 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; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div></div> </div> <br class=""></body></html> <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/A38FD267-152A-4E73-A940-97240E9FD3B7%40gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/A38FD267-152A-4E73-A940-97240E9FD3B7%40gmail.com</a>.<br />