[molpro-user] procedure problem

[harding]

  I have stumbled across a problem when using procedures in geometry 
optimizations.

  The following is an example of a procedure in which one first does a 
doublet ccsd(t) calculation followed by a quartet casscf calculation:

memory,10,m
ANGSTROM

geometry={
h1
h2, h1, rh1
h3, h1, rh1, h2, ah1 }

  RH1=                 1.076
  AH1=                   120.000

PROC mix_opt
basis=cc-pvdz
  {rhf; occ,1,0,1,0; closed,1,0,0,0; wf, 3, 3, 1 }
  uccsd(t)
  e1 = energy
  {multi; occ,2,0,1,0; closed,0,0,0,0; wf, 3, 3, 3 }
  e3 = energy
  e4 = e1 + e3
ENDPROC

{optg,proc=mix_opt,variable=e4}


This example appears to work correctly. However, if I just insert either 
a rs2 or ci step after the multi step then things do not seem to work 
correctly in that subsequent uccsd(t) calculations will be for a quartet 
state instead of the doublet state as requested. I am using version 
2010.1 of MOLPRO.

  Any suggestions would be appreciated.

   Thanks.

   Larry Harding