<html><head><base href="x-msg://210/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">You need to store the energy in a variable, e.g.<div><div><br></div><div>multi;wf,sym=1;state,2</div><div>mrci;state,2</div><div>e2=energy(2)</div><div>optg,variable=e2</div><div><br></div><div>Note that there are no analytical gradients for mrci, and therefore </div><div>gradients are computed by finite differences of energies. This can </div><div>take long in larger molecules!</div><div><br></div><div>Joachim Werner</div><div><br></div><div><div>Am 25.08.2012 um 03:36 schrieb Hoffman, Gerald:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div fpstyle="1" ocsi="0"><div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0, 0); font-size: 10pt; ">How do I optimize the second electronic state of a particular symmetry, with two reference states, in an mrci calculation? The manual does not seem to be clear on this.<div><br></div><div>Gerry Hoffman<br><div><br><div style="font-family: Tahoma; font-size: 13px; "><p>Gerald J. Hoffman</p><p>Assistant Professor of Chemistry</p><p>Edinboro University of Pennsylvania</p><p>230 Scotland Road</p><p>Edinboro, PA 16444</p><div> <br class="webkit-block-placeholder"></div><p>814-732-2813</p><div> <br class="webkit-block-placeholder"></div><p><a href="mailto:ghoffman@edinboro.edu">ghoffman@edinboro.edu</a></p><div> <br class="webkit-block-placeholder"></div></div></div></div></div>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a></div></blockquote></div><br></div></body></html>