[molpro-user] (no subject)

[Peterson, Kirk]

Gerald,

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.

best,

-Kirk

On Aug 9, 2017, at 8:02 AM, Hoffman, Gerald <GHOFFMAN at edinboro.edu<mailto:GHOFFMAN at edinboro.edu>> wrote:

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.

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?

Thank you.

Gerry Hoffman


Gerald J. Hoffman, Ph. D.

Associate Professor of Chemistry

Edinboro University of Pennsylvania

230 Scotland Road

Edinboro, PA 16444



814-732-2813



ghoffman at edinboro.edu<mailto:ghoffman at edinboro.edu>


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