<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="">Hi Nike,<div class=""><br class=""></div><div class="">The singly occupied orbitals must be defined using the « open » directive :</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> geometry={angstrom;Li1;Li2,Li1,3.065}</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> basis = cc-pVDZ</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> {rhf;wf,6,1,2;occ,3,0,0,0,1,0,0,0;open,2.1,3.1}</span></div><br class=""><div>Best wishes</div><div><br class=""></div><div>Jacky</div><div class="">
<div class="">_____________________________________<br class="">Prof. Jacky Liévin<br class="">Service de Chimie Quantique et Photophysique<br class="">Université Libre de Bruxelles, CPi 160/09<br class="">50 av F.D. Roosevelt<br class="">B-1050 Bruxelles<br class="">Belgium<br class="">Tel: +32-2-650 4089<br class="">Fax: +32-2-650 4232<br class="">_____________________________________</div>
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<div><br class=""></div><div><br class=""></div><div><br class=""><blockquote type="cite" class=""><div class="">Début du message réexpédié :</div><br class="Apple-interchange-newline"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px;" class=""><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif; color:rgba(0, 0, 0, 1.0);" class=""><b class="">De: </b></span><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif;" class="">Nike Dattani <<a href="mailto:dattani.nike@gmail.com" class="">dattani.nike@gmail.com</a>><br class=""></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px;" class=""><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif; color:rgba(0, 0, 0, 1.0);" class=""><b class="">Objet: </b></span><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif;" class=""><b class="">[molpro-user] Forcing occupation numbers for HF initial guess</b><br class=""></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px;" class=""><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif; color:rgba(0, 0, 0, 1.0);" class=""><b class="">Date: </b></span><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif;" class="">21 décembre 2016 04:36:54 UTC+1<br class=""></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px;" class=""><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif; color:rgba(0, 0, 0, 1.0);" class=""><b class="">À: </b></span><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif;" class=""><a href="mailto:molpro-user@molpro.net" class="">molpro-user@molpro.net</a><br class=""></span></div><br class=""><div class=""><div dir="ltr" class=""><div class="">Greetings!</div><div class="">I am using MOLPRO 2012 and would like to have ROHF for Li2 with the following:</div><div class=""><br class=""></div><div class="">alpha occupancy: 3 0 0 0 1 0 0 0</div><div class="">beta occupancy: 1 0 0 0 1 0 0 0</div><div class=""><br class=""></div><div class="">But even if I have:</div><div class="">occ,3,0,0,0,1,0,0,0<br class=""></div><div class=""><br class=""></div><div class="">The ROHF program prints:</div><div class="">"Orbital guess generated from atomic densities. Full valence occupancy:</div><div class=""> 2 0 0 0 2 0 0 0<br class=""></div><div class=""><br class=""></div><div class=""><div class="">Initial alpha occupancy: 2 0 0 0 2 0 0 0</div><div class="">Initial beta occupancy: 1 0 0 0 1 0 0 0",</div></div><div class=""><br class=""></div><div class="">and the SCF converges to this (incorrect) solution.</div><div class=""><br class=""></div><div class="">I was not able to fix this by using "sym 1" in the wf card, and/or</div><div class="">by adding "closed,1,0,0,0,1,0,0,0".</div><div class=""><br class=""></div><div class="">Said another way, the input file:</div><div class="">========</div><div class=""><div class="">geometry={angstrom;Li1;Li2,Li1,3.065}</div><div class="">basis = cc-pVDZ</div><div class="">wf,charge=0,spin=2,sym=1</div><div class="">occ, 3,0,0,0,1,0,0,0</div><div class="">closed,1,0,0,0,1,0,0,0 </div><div class="">core</div><div class="">rhf</div></div><div class="">========<br class=""></div><div class="">gives an ROHF occupancy with sym=5 and:</div><div class=""><div class="">alpha occupancy: 2 0 0 0 2 0 0 0</div><div class="">beta occupancy: 1 0 0 0 1 0 0 0</div></div><div class=""><br class=""></div><div class="">regardless of whether or not I have "sym=1" and/or the "closed" card specified as above.</div><div class=""><br class=""></div><div class="">What can I do to force the correct initial guess to have the occupancies I want? </div><div class=""><br class=""></div><div class="">Respectfully yours,</div><div class="">Nike Dattani</div>
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