{SPAM}? Re: [molpro-user] Dipole moment from mp2/rmp2 for (restricted) open shell system

[ishii at tcl.t.u-tokyo.ac.jp]

Dear Bas,

You can use 'rs2' command (CASPT2) instead of rmp2.
In rs2 calculations, dipole moments are calculated.
Using ROHF as reference in rs2, rs2 is equivalent as RMP2.

Cheers,

Keisaku Ishii
The University of Tokyo

> 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
>