[molpro-user] Mulliken population analysis with MRCISD.

[Dawid das]

Dear molpro experts,

I'd like to perform Mulliken population analysis for MRCISD wavefunction
and do so for 3 roots. Is that input I am looking for?:

***,PSB3
memory, 750, M
gexpec, dm
gdirect
geomtyp=xyz
symmetry,nosym
geometry={
14
PSB3
C    -2.74724163    -0.83655480     0.85891890
C    -1.45690243    -0.47166414     0.99917288
C    -0.62772841    -0.22145348    -0.15324144
C     0.68944541     0.15260156    -0.20171919
C     1.48823343     0.36448923     0.95078019
N     2.73140279     0.71794292     0.90370531
H     1.15299007     0.29662735    -1.16123028
H    -1.11028708    -0.34629454    -1.10667741
H     1.08266370     0.23672479     1.93583665
H    -1.04825008    -0.36804581     1.98774361
H     3.26866760     0.85959058     1.73675486
H     3.20838915     0.86445595     0.03379823
H    -3.36885475    -1.02411938     1.71303219
H    -3.20113376    -0.95331433    -0.10812450
}
basis=cc-pVTZ
rhf
put, molden, PSB3.scf.molden;
{multi
  rotate, 17.1, 20.1, 0
  rotate, 27.1, 25.1, 0
  occ, 25, 0
  closed, 19, 0
  wf, 44, 1, 0
  state, 3
}
put, molden, PSB3.rasscf.molden;

{mrci
  state, 3
}
pop;

Best wishes,

Dawid Grabarek
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150310/ce7a8ea9/attachment.html>