
<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Dawid,<div class=""><br class=""></div><div class="">Yes you can, but I think that this is not explained in the manual…</div><div class=""><br class=""></div><div class="">First, you can run several rs2 and/or rs3 calculations using the same MCSCF orbitals. In the following example, all RS2 / RS3 calculations will use the last calculated MCSCF orbitals saved by default on 2140.2:</div><div class=""><span style="font-family: Menlo;" class=""><br class=""></span></div><div class=""> <span style="font-family: Menlo;" class="">multi;</span></div><div class=""><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{rs2</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">;</span><span style="font-variant-ligatures: no-common-ligatures" class="">core,</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">4</span><span style="font-variant-ligatures: no-common-ligatures" class="">}</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{rs2</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">;</span><span style="font-variant-ligatures: no-common-ligatures" class="">core,</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">}</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">{rs3</span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(213, 59, 211);" class="">;</span><span style="font-variant-ligatures: no-common-ligatures;" class="">core,</span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(195, 55, 32);" class="">2</span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(213, 59, 211);" class="">}</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures; color: rgb(213, 59, 211);" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures; color: rgb(213, 59, 211);" class="">Secondly, you can save on different files the orbitals resulting from different CASSCF, and make them read when needed by RS2. </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures; color: rgb(213, 59, 211);" class="">I discovered that the RS2/RS3 module uses the « orbital » command and not the « start » command for that purpose. The following example works:</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures; color: rgb(213, 59, 211);" class=""><br class=""></span></div></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{multi</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">;</span><span style="font-variant-ligatures: no-common-ligatures" class="">closed,</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">4</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">;</span><span style="font-variant-ligatures: no-common-ligatures" class="">orbital,</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2400</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">.</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2</span><span style="font-variant-ligatures: no-common-ligatures" class="">}</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{multi</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">;</span><span style="font-variant-ligatures: no-common-ligatures" class="">closed,</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">;</span><span style="font-variant-ligatures: no-common-ligatures" class="">orbital,</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2500</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">.</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2</span><span style="font-variant-ligatures: no-common-ligatures" class="">}</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{rs2</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">;</span><span style="font-variant-ligatures: no-common-ligatures" class="">core,</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">4</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">;</span><span style="font-variant-ligatures: no-common-ligatures" class="">orbital,</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2400</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">.</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2</span><span style="font-variant-ligatures: no-common-ligatures" class="">}</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{rs2</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">;</span><span style="font-variant-ligatures: no-common-ligatures" class="">core,</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">;</span><span style="font-variant-ligatures: no-common-ligatures" class="">orbital,</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2500</span><span style="font-variant-ligatures: no-common-ligatures; color: #d53bd3" class="">.</span><span style="font-variant-ligatures: no-common-ligatures; color: #c33720" class="">2</span><span style="font-variant-ligatures: no-common-ligatures" class="">}</span></div></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">best wishes</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Jacky</span></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Le 19 mars 2018 à 13:36, Dawid das <<a href="mailto:addiw7@googlemail.com" class="">addiw7@googlemail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class="">Dear Molpro Users,<br class=""><br class=""></div>Let's say I have performed my MCSCF caculations with multi module and now <br class=""></div>I want to perform CASPT2 with rs2 or CASPT3 with rs3 without repeating <br class=""></div>multi module execution. Can I dump/save MOs from multi into a file and then <br class=""></div>start rs2? I read about save, put and orbital cards but they seem not to do <br class=""></div>what I expect.<br class=""><br class=""></div>Best regards,<br class=""></div>Dawid Grabarek<br class=""></div>

_______________________________________________<br class="">Molpro-user mailing list<br class=""><a href="mailto:Molpro-user@molpro.net" class="">Molpro-user@molpro.net</a><br class="">http://www.molpro.net/mailman/listinfo/molpro-user</div></blockquote></div><br class=""><div class=""><span style="font-size: medium; orphans: 2; widows: 2;" class="">_____________________________________</span></div><div class=""><span style="orphans: 2; widows: 2;" class="">Prof. Jacky Liévin</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">Service de Chimie Quantique et Photophysique</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">Université Libre de Bruxelles, CPi 160/09</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">50 av F.D. Roosevelt</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">B-1050 Bruxelles</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">Belgium</span></div><div class=""><span style="font-size: medium; orphans: 2; widows: 2;" class="">_____________________________________</span></div></div></body></html>