[molpro-user] Dipole moment from mp2/rmp2 for (restricted) open shell system

[Bastiaan J. Braams]

Dera Molpro Users,

Is it possible to get an mp2 or rmp2 (restricted open shell) dipole
moment for a system that has an odd number of electrons?  I am using
version 2006.1, and here is my input file; for the HO doublet system
just as an example.

***, rmp2 energy and dipole moment for ho
memory,84,m
punch,mp.pun,new
geomtyp=xyz
geometry
nosym
     2
          0.0
H     0.00000000    0.00000000   -0.95456133
O     0.00000000    0.00000000    0.06013604
end
gexpec,dm
basis=vdz
{rhf;wf,charge=0,spin=1}
rhf_ener=energy
rmp2
if (energy.ne.rhf_ener) then
rmp2_ener=energy
rmp2_dmx=dmx
rmp2_dmy=dmy
rmp2_dmz=dmz
endif
---

This produces an energy allright, but no dipole moment; the variables
[dmx,dmy,dmz] are all 0 after the rmp2 command.  If the rmp2 command
is replaced by mp2 then an error message is produced and nothing is
computed beyond rhf.

Bas Braams