<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Hi Gerry,<div class=""><br class=""></div><div class="">Vibrational calculations are indeed calculated with symmetry=nosym for all multiconfigurational methods. All C2v states of interest are thus to be calculated within the C1 subgroup in which all states belong to the same symmetry (symmetry 1). This means that for calculating an excited state you must perform a state averaged CASSCF calculation including all states below (whatever their symmetry) and an MRCI calculations on the same number of states. You can then define the state number (let say n) on which the frequencies will be calculated using in the frequency program variable= energy(n) or variable=energd(n) (including Davidson correction).</div><div class="">Of course frequencies must be calculated at the equilibrium geometry corresponding to the same state averaged procedure.</div><div class=""><br class=""></div><div class="">best,</div><div class=""><br class=""></div><div class="">Jacky</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Le 9 août 2017 à 17:02, Hoffman, Gerald <<a href="mailto:GHOFFMAN@edinboro.edu" class="">GHOFFMAN@edinboro.edu</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div style="font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; direction: ltr; font-family: Tahoma; font-size: 10pt;" class="">I would like to determine the vibrational frequencies of three excited states of a molecule on which I'm performing MRCI calculations. The molecule has C2v symmetry, and the three states all belong to different symmetry designations.<div class=""><br class=""></div><div class="">However, when I attempt to perform a vibrational frequency calculation, Molpro admonishes me for not designating the calculation as NOSYM. Is it possible to perform a vibrational frequency calculation in MRCI on excited electronic states of definite symmetry? If so, how?</div><div class=""><br class=""></div><div class="">Thank you.</div><div class=""><br class=""></div><div class="">Gerry Hoffman<br class=""><div class=""><br class=""><div style="font-family: Tahoma; font-size: 13px;" class=""><p class="">Gerald J. Hoffman, Ph. D.</p><p class="">Associate Professor of Chemistry</p><p class="">Edinboro University of Pennsylvania</p><p class="">230 Scotland Road</p><p class="">Edinboro, PA 16444</p><div class=""> <br class="webkit-block-placeholder"></div><p class="">814-732-2813</p><div class=""> <br class="webkit-block-placeholder"></div><p class=""><a href="mailto:ghoffman@edinboro.edu" class="">ghoffman@edinboro.edu</a></p><div class=""> <br class="webkit-block-placeholder"></div></div></div></div></div><span style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Molpro-user mailing list</span><br style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="mailto:Molpro-user@molpro.net" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">Molpro-user@molpro.net</a><br style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="http://www.molpro.net/mailman/listinfo/molpro-user" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">http://www.molpro.net/mailman/listinfo/molpro-user</a></div></blockquote></div><br class=""><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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