Problem with the CPMCSCF_HESSIAN program

Igor Pugliesi ip101 at
Thu Nov 21 11:33:18 GMT 2002

Dear Molpro Users,

I am trying to get an analytical hessian for a CASSCF calculation of the 
first excited state (S1) of phenylalanine. (The molecule has C1 symmetry and 
therefore all electronic states have the same symmetry.)

In the multi module this state is specified as:


Then to obtain an analytic hessian of the above state, the manual intructs to 


This procedure gives the error message;

"Sorry, state averaged hessian not implemented"

Is there another way of specifying the S1 state in the multi module without 
going through the state averaged formulation?

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