Excited state frequencies
Theis Solling
theis at caltech.edu
Tue May 1 22:29:16 BST 2001
Hi,
I have been trying to calculate the vibrational frequencies for acetone
in the first B2 state (the geometry optimization converged) using an
MCSCF wave function. The manual (and indeed the out put too) say that
analytical second derivatives are not available for molecules with
symmetry. I have been trying to use the CENTRAL and NUMERICAL options
but the program terminates with the =
message:
t t t t t t t
?STATE SYMMETRY NOT POSSIBLE: 3
ERROR EXIT
=
*************************************************************************=
********
*************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
When I try to run the calculation in C1 I run in to the root-fliping
problem when I try to optimize the wave function for the second excited
state and I cannot make the wave function converge.
Is it not possible to calculate MCSCF frequencies for anything else than
the ground state using MOLPRO? Any suggestions are welcomed
Cheers,
Theis Solling
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