[molpro-user] How to set-up molpro to find out about excited states?

[Stephen Harrison]

Hello everyone, first timer here.

I've just got started using MOLPRO and I've set up a calculation as
follows (after geometry):

BASIS
default, cc-pVDZ
END

{RHF, ENERGY=1.e-8 ;
      OCC, 9, 2, 2, 0
      ORBPRINT,5}

{MCSCF
       THRESH, ENERGY=1.e-8;
       OCC, 10,3,3,0 ; CLOSED, 7,0,0,0 ; FROZEN, 0,0,0,0 ;
       ORBPRINT,5}

{MRCI
       THRESH, ENERGY=1.e-8;
       OCC, 10,3,3,0 ; CLOSED, 7,0,0,0 ; CORE, 0,0,0,0 ;
       }

The problem is I want to find out about the excited states of my molecule
too, not just the ground state (which is described above), how do I go
about setting this up and getting the excited state energies printed in
the output? Any help would really be appreciated.

Thank you very much,
S. Harrison

-- 
Stephen Harrison, Msci.
stephen.harrison at ucl.ac.uk
stephen at quantemol.com

Department of Physics & Astronomy,
University College London,
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