[molpro-user] Dipole moments and oscillator strengths with CASPT3.

Dawid das addiw7 at googlemail.com
Thu Dec 3 06:15:45 CET 2015


Dear Molpro Experts,

Will I get CASPT3 oscillator strengths and dipole moments for all 3 states
if I use following input:
***,PSB3
memory, 450, M
SET, CHARGE=1
gexpec, dm
gdirect
geomtyp=xyz
symmetry,nosym
geometry={
14
PSB3
C            2.859  -0.659  -0.003
C            1.628  -0.121  -0.005
C            0.441  -0.956  -0.005
C           -0.860  -0.570   0.001
C           -1.274   0.797   0.002
N           -2.508   1.158   0.008
H           -1.631  -1.317   0.001
H            0.618  -2.015  -0.010
H           -0.554   1.592  -0.002
H            1.528   0.947  -0.005
H           -2.769   2.121   0.008
H           -3.250   0.488   0.012
H            3.734  -0.040  -0.001
H            3.011  -1.721  -0.002
}
basis=roos(4s3p2d1f/3s2p1d)
rhf
put, molden, PSB3.scf.molden;
{multi
  rotate, 17.1, 20.1, 0
  rotate, 24.1, 27.1, 0
  rotate, 25.1, 40.1, 0
  occ, 25, 0
  closed, 19, 0
  wf, 44, 1, 0
  state, 3
}
put, molden, PSB3.rasscf.molden;
{rs3, shift=0.1, ipea=0.00
  state, 3
}

So in other words, at the and of my file there is bunch of lines starting
with
!RSPT (ROTATED)

I know how to deal with those values but are they from CASPT2 or CASPT3?

Best wishes,
Dawid Grabarek
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