[Molpro-user] CPMCSCF input

[Jayashree]

I am trying to locate the conical intersection for the methoxy molecule at
the C3v geometry. I have used nosym option in geometry input, as it gives me
a lower energy for the molecule at the end of a geometry optimisation than
without. With the optimised UHF function I performed a CASSCF energy
calculation. Now I would like to do a conical intersection optimisation
using this wavefunction and geometry. The trouble is, since I have used the
nosym option, I am unable to specify the symmetry of the two states that I
need to calculate, to do a state-averaged calculation. As far as the manual
goes, the only way that I can give CPMCSCF command is with specification of
the symmetry corresponding to each electronic state. Is there a way around
this problem?
Following is my input -

***,methoxy calculation.
memory,128,m
file,2,met_cas_aug.wf,new;
punch,met_cas_aug.pun

gprint,basis,orbitals,civector

basis=aug-cc-pVDZ
geomtype={zmat}
geometry={nosym,Angstrom;
          c;
          o,c,oc;
          h1,c,h1c,o,h1co;
          h2,c,h1c,o,h1co,h1,120.0;
          h3,c,h1c,o,h1co,h1,240.0}
oc=1.410000, h1c=1.100000, h1co=109.100000

{uhf} !uhf input w/o symmetry
put,molden,met_uhf_aug.molden

 {optg,space=zmat}
 put,molden,met_opt_aug.molden

 {casscf; occ,9;closed,2;
  start,orbital=2200.2;wf,17,1,1
  CPMCSCF,NACM,1.1,2.1,accu=1.0d-7,record=5100.1 !If I give in 1.1,2.1,
molpro terminates
  CPMCSCF,GRAD,1.1,spin=0.5,accu=1.0d-7,record=5101.1
  CPMCSCF,GRAD,2.1,spin=0.5,accu=1.0d-7,record=5102.1}
 put,molden,met_cas_aug.molden

  {Force
  SAMC,5100.1
  CONICAL,6100.1}

  {Force
  SAMC,5101.1
  CONICAL,6100.1}

  {Force
  SAMC,5102.1
  CONICAL,6100.1}

 optg,startcmd=multi
 put,molden,met_cas_aug_con.molden

---
Thanks,
-- 
Jayashree
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