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degenerate 3B1u,3B2u, 3B3u states in the d2h symmetry molpro uses. I would
like to calculate this energy, and also the energy of the 3S excited state
(3Ag in d2h). But I cannot seem to get it to work.

I have tried the following:
  {RHF
wf,8,1,2
        }
  {MCSCF
wf,8,1,2
}
  {RHF
wf,8,2,2
        }
  {MCSCF
wf,8,2,2
}
  {RHF
wf,8,3,2
        }
  {MCSCF
wf,8,3,2
}
  {RHF
wf,8,5,2
        }
  {MCSCF
wf,8,5,2
}

In order to get the triplet energies in question (I run it for all 3 of
the 3Bu's in order to make sure they come out degenerate). But I seem to
be getting an error message in my output during the first MCSCF run (that
is asking for the 3Ag state):


 MORE STATES THAN CONFIGURATIONS SPECIFIED:  0  1

 ERROR EXIT
 CURRENT STACK:      MAIN


I'm not sure how to make the active space larger in order to make the 3Ag
state available for calculation?

Thanks very much for any help,
Stephen Harrison, UCL


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

Department of Physics & Astronomy,
University College London,
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London   WC1E 6BT, UK

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