<div dir="ltr"><div><div>Dear Dawid,<br><br></div>I guess you are interested on running caspt calculations without performing the CASSCF calculation in the same job run. You can try this:<br><br></div>1) run your CASSCF calculation:<br><div><br>***<br>memory,15,m<br>file,3,hf_cas.wfu,new<br><br>basis=cc-pVDZ<br><br>geom={F<br>      H,F,2.0}<br><br>{multi<br>wf,10,1,0<br>orbital,2140.3<br>}<br>---<br><br></div><div>2) make sure you save the file hf_cas.wfu<br><br></div><div>3) run your CASPT (or any post-MCSCF calculation), with the file orb_cas.wfu in your molpro working directory:<br><br>***<br>memory,15,m<br>file,3,hf_cas.wfu<br><br>basis=cc-pVDZ<br><br>{rs2<br>orbital,2140.3<br>wf,10,1,0<br>}<br>---<br></div><div><br></div><div>Best wishes,<br></div><div>Yuri<br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2018-03-20 7:08 GMT-03:00 Jacky LIEVIN <span dir="ltr"><<a href="mailto:jlievin@ulb.ac.be" target="_blank">jlievin@ulb.ac.be</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Dawid,<div><br></div><div>Yes you can, but I think that this is not explained in the manual…</div><div><br></div><div>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><span style="font-family:Menlo"><br></span></div><div> <span style="font-family:Menlo">multi;</span></div><div><div style="margin:0px;line-height:normal;font-family:Menlo"><div style="margin:0px;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">{rs2</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">;</span><span style="font-variant-ligatures:no-common-ligatures">core,</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">4</span><span style="font-variant-ligatures:no-common-ligatures">}</span></div><div style="margin:0px;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">{rs2</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">;</span><span style="font-variant-ligatures:no-common-ligatures">core,</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">}</span></div><div style="margin:0px;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">{rs3</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">;</span><span style="font-variant-ligatures:no-common-ligatures">core,</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(195,55,32)">2</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">}</span></div><div style="margin:0px;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)"><br></span></div><div style="margin:0px;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">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"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">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"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)"><br></span></div></div><div style="margin:0px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">{multi</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">;</span><span style="font-variant-ligatures:no-common-ligatures">closed,</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">4</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">;</span><span style="font-variant-ligatures:no-common-ligatures">orbital,</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2400</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">.</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2</span><span style="font-variant-ligatures:no-common-ligatures"><wbr>}</span></div><div style="margin:0px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">{multi</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">;</span><span style="font-variant-ligatures:no-common-ligatures">closed,</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">;</span><span style="font-variant-ligatures:no-common-ligatures">orbital,</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2500</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">.</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2</span><span style="font-variant-ligatures:no-common-ligatures"><wbr>}</span></div><div style="margin:0px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">{rs2</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">;</span><span style="font-variant-ligatures:no-common-ligatures">core,</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">4</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">;</span><span style="font-variant-ligatures:no-common-ligatures">orbital,</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2400</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">.</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2</span><span style="font-variant-ligatures:no-common-ligatures">}</span></div><div style="margin:0px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">{rs2</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">;</span><span style="font-variant-ligatures:no-common-ligatures">core,</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">;</span><span style="font-variant-ligatures:no-common-ligatures">orbital,</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2500</span><span style="font-variant-ligatures:no-common-ligatures;color:#d53bd3">.</span><span style="font-variant-ligatures:no-common-ligatures;color:#c33720">2</span><span style="font-variant-ligatures:no-common-ligatures">}</span></div></div><div style="margin:0px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div style="margin:0px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">best wishes</span></div><div style="margin:0px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div style="margin:0px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Jacky</span></div><div><br><div><blockquote type="cite"><div>Le 19 mars 2018 à 13:36, Dawid das <<a href="mailto:addiw7@googlemail.com" target="_blank">addiw7@googlemail.com</a>> a écrit :</div><br class="m_2209877793187904091Apple-interchange-newline"><div><div dir="ltr"><div><div><div><div><div><div><div>Dear Molpro Users,<br><br></div>Let's say I have performed my MCSCF caculations with multi module and now <br></div>I want to perform CASPT2 with rs2 or CASPT3 with rs3 without repeating <br></div>multi module execution. Can I dump/save MOs from multi into a file and then <br></div>start rs2? I read about save, put and orbital cards but they seem not to do <br></div>what I expect.<br><br></div>Best regards,<br></div>Dawid Grabarek<br></div>
______________________________<wbr>_________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net" target="_blank">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/<wbr>listinfo/molpro-user</a></div></blockquote></div><br><div><span style="font-size:medium">______________________________<wbr>_______</span></div><div><span>Prof. Jacky Liévin</span><br><span>Service de Chimie Quantique et Photophysique</span><br><span>Université Libre de Bruxelles, CPi 160/09</span><br><span>50 av F.D. Roosevelt</span><br><span>B-1050 Bruxelles</span><br><span>Belgium</span></div><div><span style="font-size:medium">______________________________<wbr>_______</span></div></div></div><br>______________________________<wbr>_________________<br>
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