[molpro-user] Excited State Vibrational Frequencies with MCSCF

Alan Chien alandc at umich.edu
Tue Oct 7 22:21:46 BST 2014


I was wondering if there was a way to obtain vibrational frequencies for
excited states when running an MCSCF calculation.

The CPMCSCF,hess directive doesn't seem to allow for state specification,
and the manual makes no mention of excited state vibrational calculations.

Any input appreciated,
Alan Chien
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