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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