[molpro-user] Root passed to geometry optimization in RS2

[Dawid das]

Dear All,

I have performed geometry optimization with XMS-CASPT2 method using
following input:

***,PSB3
memory, 600, M
SET, CHARGE=0
gexpec, dm
gdirect
geomtyp=xyz
symmetry,nosym
geometry={
6
eten
C     0.000000     0.000000    -0.000893
C     0.000000     0.000000     1.335893
H     0.923249     0.000000     1.905412
H    -0.923249     0.000000     1.905412
H    -0.923249     0.000000    -0.570412
H     0.923249     0.000000    -0.570412
}
basis=6-31G*
rhf
put, molden, PSB3.scf.molden;
{multi
  occ, 9, 0
  closed, 7, 0
  wf, 16, 1, 0
  state, 2
  weight, 1, 1
}
put, molden, PSB3.rasscf.molden;
{rs2, xms=2, mix=2, root=1;
}
optg
!

However when I change root=1 to root=2 I still get optimization of the
ground state. Why is
that?

Best regards,
Dawid Grabarek
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