Dear Thomas, Thank you so much for your invaluable help. I do confirm it does work properly. The quoted paper is brilliant. Thank you! Ana<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">środa, 20 kwietnia 2022 o 23:33:10 UTC+2 tkuehne napisał(a):<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 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 style="color:rgb(0,0,0)">&FORCE EVAL </p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&DFT</p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&XC</p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&XC FUNCTIONAL</p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&BECKE97<br><span style="white-space:pre"> </span>PARAMETRIZATION B97-3c </p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>SCALE C 1.0<br><span style="white-space:pre"> </span>SCALE X 1.0</p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&END BECKE97</p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&END XC FUNCTIONAL </p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&vdW POTENTIAL</p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>DISPERSION FUNCTIONAL PAIR POTENTIAL </p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&PAIR POTENTIAL</p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>TYPE DFTD3(BJ)<br><span style="white-space:pre"> </span>PARAMETER FILE NAME dftd3.dat </p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>REFERENCE FUNCTIONAL B97-3c</p><p style="color:rgb(0,0,0)"><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 style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&END PAIR POTENTIAL </p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&END vdW POTENTIAL</p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&END XC </p><p style="color:rgb(0,0,0)"><span style="white-space:pre"> </span>&END DFT</p><p style="color:rgb(0,0,0)">&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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pl&q=http://gmail.com&source=gmail&ust=1650606932981000&usg=AOvVaw0Q5eTp7Sspr22ls0W8T4u_">gmail.com</a> <<a href data-email-masked 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> -- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> 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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pl&q=https://groups.google.com/d/msgid/cp2k/311c5e76-b7ab-4475-ad6f-c54690993fa3n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1650606932981000&usg=AOvVaw14f3VDOv-gTKyKLWOL1zOC">https://groups.google.com/d/msgid/cp2k/311c5e76-b7ab-4475-ad6f-c54690993fa3n%40googlegroups.com</a>.</div></blockquote></div></div><br><div> <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;word-wrap:break-word;line-break:after-white-space"><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;word-wrap:break-word;line-break:after-white-space"><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;word-wrap:break-word;line-break:after-white-space"><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;word-wrap:break-word;line-break:after-white-space"><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">==============================</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">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/1551f44a-9daf-4e24-9189-5102e5f40459n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/1551f44a-9daf-4e24-9189-5102e5f40459n%40googlegroups.com</a>.<br />