<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Dear Molpro community,</div><div><br></div><div><b><u>Does Molpro support analytical gradients with relativistic correction?</u></b></div><div><br></div><div>Included below are 2 basis sets, one with relativistic Douglas-Kroll (Sapporo-DKH3-DZP-2012) and one without (Sapporo-DZP-2012). </div><div>When calculations are done using analytic gradients and relativistically corrected basis sets the gradients produced are incorrect (last table).</div><div>Gradients seem to be correctly computed always when using numerical gradients and only when using non-relativistic basis sets + analytical gradients.</div><div>Correct results are also produced for analogous runs using TZVP and numerical or analytical gradients.</div><div><br></div><div>Any help or input would be appreciated,</div><div>Ryan Zaari</div><div><br></div><div><br></div><br><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="font-weight: bold; ">ANALYTIC: Sapporo-DZP-2012</div><div> Atom dE/dx <span class="Apple-tab-span" style="white-space:pre"> </span> <span class="Apple-tab-span" style="white-space:pre"> </span> dE/dy <span class="Apple-tab-span" style="white-space:pre"> </span>dE/dz</div><div> 1 0.000000000 0.000000000 -0.060235214</div><div> 2 0.000000000 0.022641585 0.030117607</div><div> 3 0.000000000 -0.022641585 0.030117607</div></div><div><br></div></div></blockquote><br><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="font-weight: bold; ">NUMERICAL: Sapporo-DZP-2012</div><div> Atom <span class="Apple-tab-span" style="white-space:pre"> </span>dE/dx <span class="Apple-tab-span" style="white-space:pre"> </span> dE/dy <span class="Apple-tab-span" style="white-space:pre"> </span> <span class="Apple-tab-span" style="white-space: pre; "> </span>dE/dz </div><div> 1 0.000000000 -0.000000000 -0.060306358 </div><div> 2 0.000000000 0.022879742 0.030153179 </div><div> 3 -0.000000000 -0.022879742 0.030153179 <b> </b></div><div style="font-weight: bold; "><br></div></div></div></blockquote><br><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><b>NUMERIC: Sapporo-DKH3-DZP-2012</b></div><div>Atom dE/dx <span class="Apple-tab-span" style="white-space:pre"> </span>dE/dy <span class="Apple-tab-span" style="white-space: pre; "> </span> dE/dz</div><div> 1 0.000000000 -0.000000000 -0.059500333</div><div> 2 0.000000000 0.022180681 0.029750167</div><div> 3 -0.000000000 -0.022180681 0.029750167 </div><div><br></div></div></blockquote><br><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><b><u>ANALYTIC: Sapporo-DKH3-DZP-2012</u></b></div><div><div><div> Atom dE/dx <span class="Apple-tab-span" style="white-space: pre; "> </span> <span class="Apple-tab-span" style="white-space:pre"> </span> <span class="Apple-tab-span" style="white-space: pre; "></span> dE/dy <span class="Apple-tab-span" style="white-space:pre"> </span> dE/dz</div><div> 1 0.000000000 0.000000000 -0.486146591</div><div> 2 0.000000000 0.231072957 0.243073296</div><div> 3 0.000000000 -0.231072957 0.243073296</div></div></div></div></blockquote><div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div><div><br></div></div></div></div></div></body></html>