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Gerald,
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<div class="">yes, but you need to start it with nosym specified (asking for 3 roots in symmetry 1) - since the frequencies are calculated using numerical derivatives, some of the displacements will have no symmetry (or very little) and your upper state solutions
will collapse downwards if you start it in C2v.</div>
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<div class="">best,</div>
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<div class="">-Kirk</div>
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<div class="">On Aug 9, 2017, at 8:02 AM, Hoffman, Gerald <<a href="mailto:GHOFFMAN@edinboro.edu" class="">GHOFFMAN@edinboro.edu</a>> wrote:</div>
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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.
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<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>
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<div class="">Thank you.</div>
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<div class="">Gerry Hoffman<br class="">
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<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>
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<p class="">814-732-2813</p>
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<p class=""><a href="mailto:ghoffman@edinboro.edu" class="">ghoffman@edinboro.edu</a></p>
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