[molpro-user] State-Specific CASSCF?

[Alan Chien]

Dear Molpro users,

I'm trying to do state-specific CASSCF and wanted to check whether the same
states are found with symm on or off. Im checking if the states are the
same based on the CI vectors that I get out

I get the exact same coefficients for the ground state. But I'm having
trouble getting the excited states to match. My input for the casscf
portion is as below

*Symm Off*
basis=6-31G
                                                        gprint,civector
hf

{casscf

closed,72     !core orbs

occ,76        !active orbs

wf,148,1,0    !nelectrons,symm,singlet

state,3       !nstates

weight,0,0,1

pspace,100.0

}

*Symm On (C2h symmetry)*
basis=6-31G
gprint,civector
hf
{casscf
closed,31,6,30,5 !core orbs      - 72 total
occ,31,8,30,7     !active orbs    - chosen for HOMO-1,HOMO,LUMO,LUMO+1, 76
total
wf,148,1,0 !nelectrons,Ag symm,singlet
state,2
weight,0,1
pspace,100.0  !cause small active space, so include everything in
}

Assuming the third excited state with symm off is indeed the same as the
2nd Ag state, the CI vectors for the third SymmOff state and the 2nd SymmOn
state should be identical. But they are not.

My active space is identical, I double checked and the fact that the ground
state turns up the same exact CI vec also supports this. Any suggestions?
Am I using weight wrong?

~Alan Chien
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