<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><br></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">however, seeing that it can be achieved this way, the original</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">question still remains: how do you use the RESTART_HISTORY section and</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">what is it good for. the description in the input manual is an exact</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">description of my original intent:</font></p></blockquote><div><br class="webkit-block-placeholder"></div><div>well the answer is in what you wrote: while the RESTART is backup-ed normally (and you can loose it)</div><div>RESTART_HISTORY is by default not backup-ed, and dumps the restart only at certain amount of iterations.</div><div>You can use the setting I sent you for both section and get the same result.</div><div>Up to you which one you want to choose.</div><br><blockquote type="cite"> <p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><span class="Apple-style-span" style="-webkit-text-stroke-width: -1; ">"Dumps unique MO restart files during the run keeping all of them."</span></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><br></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">i have also a related question: i would like to use the restart file</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">together with a reference trajectory for a "replay" (and calculation</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">of things that were not calculated in the original run, obviously).</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">the idea is that the saved wfn would be used for each step, without</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">any further scf iterations. is there a way to do that?</font></p> </blockquote></div>This is the REFTRAJ ENSEMBLE in the MD module.<div>I'm not sure it is fully integrated in such a way that you can read WFN restart</div><div>files at each iteration (I would say you cannot at the moment).. but.. you can of </div><div>course use the trajectory and re-compute the wfn optimization at each step..</div><div><br class="webkit-block-placeholder"></div><div>Keep in mind that the speed of computers today is such that does not make</div><div>any sense to store thousands of restart files when you can re-evaluate them</div><div>quickly. </div><div><br class="webkit-block-placeholder"></div><div>Teo</div></body></html>