<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_1_1488175215728_14440">Hello,</div><div id="yui_3_16_0_1_1488175215728_14441"><br id="yui_3_16_0_1_1488175215728_14442"></div><div id="yui_3_16_0_1_1488175215728_14443">you may perhaps like to consider the following (part of) input, that I used for one of our latest projects on the diatomic CuAu, for diagonalization of the SO matrix on top of the non-rotated MRCI wavefunctions. </div><div id="yui_3_16_0_1_1488175215728_14444"><br id="yui_3_16_0_1_1488175215728_14445"></div><div id="yui_3_16_0_1_1488175215728_14446">What the input does is the following: </div><div id="yui_3_16_0_1_1488175215728_14447">1) Perform the spin-free (Lambda-S) MRCI calculations (considering scalar relativistic of course) and switch off the MRCI rotations (SWAP,ROTREF=-1). The rationale for fixing the MRCI eigenstates (SWAP,ROTREF=-1) is to make sure that the diagonal matrix elements (spin-free energies which are taken from a previous spin-orbit free job) in "hlsdiag" are assigned correctly to the desired spin-free MRCI wavefunction. Dynamic correlation might lead to fllipping and/or overlapping between the reference functions. Nonetheless, It is also possible to work with rotated MRCI wavefunctions. But, it requires very much more attention for the correct assignments, because the wavefunctions get rotated and they overlap with each other if large number of states are involved.</div><div id="yui_3_16_0_1_1488175215728_14448">2) save the non-rotated MRCI wavefunctions using the "save" keyword.</div><div id="yui_3_16_0_1_1488175215728_14449">3) define the diagonal spin-free MRCI energies that are calculated in a previous (higher-level) job via hlsdiag=[...]. Note that the order of energies given should be identical to the order of eigenstates saved in step one.</div><div id="yui_3_16_0_1_1488175215728_14450">4) finally, using {ci;...}, diagonal spin-free energies and the wavefunctions to which the diagonal energies are to be assigned need to be written in correct ordering.</div><div id="yui_3_16_0_1_1488175215728_14451"><br id="yui_3_16_0_1_1488175215728_14452"></div><div id="yui_3_16_0_1_1488175215728_14453">I hope it helps.</div><div id="yui_3_16_0_1_1488175215728_14454">Best wishes.</div><div id="yui_3_16_0_1_1488175215728_14455">Davood. </div><div id="yui_3_16_0_1_1488175215728_14456"><br></div><div id="yui_3_16_0_1_1488175215728_14456">input:</div><div id="yui_3_16_0_1_1488175215728_14456">===========</div><div id="yui_3_16_0_1_1488175215728_14474">{MRCI,SWAP,ROTREF=-1;wf,108,1,0;state,6,1,3,4,7,10,11;pspace,1;;save,3010.1;}</div><div id="yui_3_16_0_1_1488175215728_14475">{MRCI,SWAP,ROTREF=-1;wf,108,1,0;ref,4;state,6,2,5,6,8,9,12;pspace,1;save,3020.1;}</div><div id="yui_3_16_0_1_1488175215728_14476">{MRCI,SWAP,ROTREF=-1;wf,108,4,0;state,2,5,7;pspace,1;save,3030.1;}</div><div id="yui_3_16_0_1_1488175215728_14477">{MRCI,SWAP,ROTREF=-1;wf,108,4,0;ref,1;state,6,1,2,3,4,6,8;pspace,1;save,3040.1;}</div><div id="yui_3_16_0_1_1488175215728_14478">{MRCI,SWAP,ROTREF=-1;wf,108,2,0;ref,3;state,8;pspace,1;save,3050.1;}</div><div id="yui_3_16_0_1_1488175215728_14479">{MRCI,SWAP,ROTREF=-1;wf,108,3,0;ref,2;state,8;pspace,1;save,3060.1;}</div><div id="yui_3_16_0_1_1488175215728_14480">{MRCI,SWAP,ROTREF=-1;wf,108,1,2;state,6,1,3,5,8,10,11;pspace,1;save,3012.1;}</div><div id="yui_3_16_0_1_1488175215728_14481">{MRCI,SWAP,ROTREF=-1;wf,108,1,2;ref,4;state,6,2,4,6,7,9,12;pspace,1;save,3022.1;}</div><div id="yui_3_16_0_1_1488175215728_14482">{MRCI,SWAP,ROTREF=-1;wf,108,4,2;state,2,4,6;pspace,1;save,3032.1;}</div><div id="yui_3_16_0_1_1488175215728_14483">{MRCI,SWAP,ROTREF=-1;wf,108,4,2;ref,1;state,6,1,2,3,5,7,8;pspace,1;save,3042.1;}</div><div id="yui_3_16_0_1_1488175215728_14484">{MRCI,SWAP,ROTREF=-1;wf,108,2,2;ref,3;state,8;pspace,1;save,3052.1;}</div><div id="yui_3_16_0_1_1488175215728_14485">{MRCI,SWAP,ROTREF=-1;wf,108,3,2;ref,2;state,8;pspace,1;save,3062.1;}</div><div id="yui_3_16_0_1_1488175215728_14486"> </div><div id="yui_3_16_0_1_1488175215728_14487"> ! SO calculation with valence Davidson-corrected MRCI diagonal energies</div><div id="yui_3_16_0_1_1488175215728_14488"> hlsdiag=[-20638.47166,-20638.37106,-20638.24697,-20638.21554,-20638.20991,-20638.33891,-20638.35404,-20638.23661,-20638.22393,-20638.21558,-20638.21383,-20638.31034,-20638.21473,-20638.2009,-20638.35404,-20638.23661,-20638.22393,-20638.21558,-20638.21383,-20638.31034,-20638.36693,-20638.23836,-20638.21633,-20638.21561,-20638.21657,-20638.20795,-20638.2073,-20638.28475,-20638.36693,-20638.23836,-20638.21633,-20638.21561,-20638.21657,-20638.20795,-20638.2073,-20638.28475,-20638.38351,-20638.36899,-20638.27379,-20638.21463,-20638.19863,-20638.23744,-20638.35865,-20638.23992,-20638.22405,-20638.21493,-20638.19964,-20638.31125,-20638.21938,-20638.21563,-20638.35865,-20638.23992,-20638.22405,-20638.21493,-20638.19964,-20638.31125,-20638.37549,-20638.2413,-20638.21816,-20638.22059,-20638.21731,-20638.20911,-20638.20842,-20638.28475,-20638.37549,-20638.2413,-20638.21816,-20638.22059,-20638.21731,-20638.20911,-20638.20842,-20638.28475]</div><div id="yui_3_16_0_1_1488175215728_14489"> </div><div id="yui_3_16_0_1_1488175215728_14327"></div><div id="yui_3_16_0_1_1488175215728_14490"> {ci;hlsmat,ls,3010.1,3020.1,3030.1,3040.1,3050.1,3060.1,3012.1,3022.1,3032.1,3042.1,3052.1,3062.1;print,vls=3}</div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14491"><br id="yui_3_16_0_1_1488175215728_14492"></div><div class="qtdSeparateBR" id="yui_3_16_0_1_1488175215728_14328"><br><br></div><div class="yahoo_quoted" id="yui_3_16_0_1_1488175215728_14322" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;" id="yui_3_16_0_1_1488175215728_14321"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;" id="yui_3_16_0_1_1488175215728_14320"> <div dir="ltr" id="yui_3_16_0_1_1488175215728_14319"> <font size="2" face="Arial" id="yui_3_16_0_1_1488175215728_14318"> <hr size="1" id="yui_3_16_0_1_1488175215728_14329"> <b><span style="font-weight:bold;">From:</span></b> "molpro-user-request@molpro.net" <molpro-user-request@molpro.net><br> <b id="yui_3_16_0_1_1488175215728_14324"><span style="font-weight: bold;" id="yui_3_16_0_1_1488175215728_14323">To:</span></b> molpro-user@molpro.net <br> <b id="yui_3_16_0_1_1488175215728_14326"><span style="font-weight: bold;" id="yui_3_16_0_1_1488175215728_14325">Sent:</span></b> Monday, 27 February 2017, 14:30:01<br> <b><span style="font-weight: bold;">Subject:</span></b> Molpro-user Digest, Vol 103, Issue 15<br> </font> </div> <div class="y_msg_container" id="yui_3_16_0_1_1488175215728_14330"><br><div dir="ltr" id="yui_3_16_0_1_1488175215728_14331">Send Molpro-user mailing list submissions to<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14333"> <a ymailto="mailto:molpro-user@molpro.net" href="mailto:molpro-user@molpro.net" id="yui_3_16_0_1_1488175215728_14332">molpro-user@molpro.net</a><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14334"><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14335">To subscribe or unsubscribe via the World Wide Web, visit<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14337"> <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank" id="yui_3_16_0_1_1488175215728_14336">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14338">or, via email, send a message with subject or body 'help' to<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14340"> <a ymailto="mailto:molpro-user-request@molpro.net" href="mailto:molpro-user-request@molpro.net" id="yui_3_16_0_1_1488175215728_14339">molpro-user-request@molpro.net</a><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14341"><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14342">You can reach the person managing the list at<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14344"> <a ymailto="mailto:molpro-user-owner@molpro.net" href="mailto:molpro-user-owner@molpro.net" id="yui_3_16_0_1_1488175215728_14343">molpro-user-owner@molpro.net</a><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14345"><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14346">When replying, please edit your Subject line so it is more specific<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14347">than "Re: Contents of Molpro-user digest..."<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14348"><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14671"><br></div><div dir="ltr">Today's Topics:<br></div><div dir="ltr"><br></div><div dir="ltr"> 1. Spin-orbit coupling and HLSDIAG (Hoffman, Gerald)<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">----------------------------------------------------------------------<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_19602"><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_19603">Message: 1<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_19605">Date: Fri, 24 Feb 2017 21:49:51 +0000<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_19608">From: "Hoffman, Gerald" <<a ymailto="mailto:GHOFFMAN@edinboro.edu" href="mailto:GHOFFMAN@edinboro.edu" id="yui_3_16_0_1_1488175215728_19607">GHOFFMAN@edinboro.edu</a>><br></div><div dir="ltr">To: "<a ymailto="mailto:molpro-user@molpro.net" href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>" <<a ymailto="mailto:molpro-user@molpro.net" href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>><br></div><div dir="ltr">Subject: [molpro-user] Spin-orbit coupling and HLSDIAG<br></div><div dir="ltr">Message-ID:<br></div><div dir="ltr"> <<a ymailto="mailto:624C71FA8F84914CBF467494BC2F1F459E8F27BE@EX02.eup.edinboro.edu" href="mailto:624C71FA8F84914CBF467494BC2F1F459E8F27BE@EX02.eup.edinboro.edu">624C71FA8F84914CBF467494BC2F1F459E8F27BE@EX02.eup.edinboro.edu</a>><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_16643">Content-Type: text/plain; charset="iso-8859-1"<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14675"><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14679">I am attempting to calculate spin-orbit energies of a system whose total energies are calculated at the level of MRCI including Davidson cluster correction. However, calculation of the spin-orbit energies are based upon the MRCI energies without cluster correction. I realize that it is possible to substitute the cluster corrected energies for the uncorrected ones using the variable HLSDIAG, but it is not at all clear how to go about doing so. An example of what the input should look like would be helpful.<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14678"><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_14677">Could anyone please show me how to do this?<br></div><div dir="ltr"><br></div><div dir="ltr">Thank you,<br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_16645"><br></div><div dir="ltr">Gerry Hoffman<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Gerald J. Hoffman, Ph. D.<br></div><div dir="ltr"><br></div><div dir="ltr" id="yui_3_16_0_1_1488175215728_16647">Associate Professor of Chemistry<br></div><div dir="ltr"><br></div><div dir="ltr">Edinboro University of Pennsylvania<br></div><div dir="ltr"><br></div><div dir="ltr">230 Scotland Road<br></div><div dir="ltr"><br></div><div dir="ltr">Edinboro, PA 16444<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">814-732-2813<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><a ymailto="mailto:ghoffman@edinboro.edu" href="mailto:ghoffman@edinboro.edu">ghoffman@edinboro.edu</a><mailto:<a ymailto="mailto:ghoffman@edinboro.edu" href="mailto:ghoffman@edinboro.edu">ghoffman@edinboro.edu</a>><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-------------- next part --------------<br></div><div dir="ltr">An HTML attachment was scrubbed...<br></div><div dir="ltr">URL: <<a href="http://www.molpro.net/pipermail/molpro-user/attachments/20170224/67a4a856/attachment-0001.html" target="_blank">http://www.molpro.net/pipermail/molpro-user/attachments/20170224/67a4a856/attachment-0001.html</a>><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Subject: Digest Footer<br></div><div dir="ltr"><br></div><div dir="ltr">_______________________________________________<br></div><div dir="ltr">Molpro-user mailing list<br></div><div dir="ltr"><a ymailto="mailto:Molpro-user@molpro.net" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br></div><div dir="ltr"><a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">End of Molpro-user Digest, Vol 103, Issue 15<br></div><div dir="ltr">********************************************<br></div><br><br></div> </div> </div> </div></div></body></html>