[molpro-user] transition dipole moment for HF orbitals

[Gerald Knizia]

On Sunday 05 December 2010 20:50, Bradley B Augstein wrote:
> Basically, I want to dump the transition dipole moment, but between HF
> orbitals (not different configurations).
>
> I was wondering if anyone has tried this?

I'm not sure if there is an official way of doing this, but with some matrop 
hackery this should be possible:

----
memory,50,m;
geometry={
   O    0.0000    0.0000    0.0000
   C   -0.4400   -0.6600   -1.1600
   C   -1.9800   -0.6600   -1.1600
   H    0.9598    0.0101    0.0178
   H   -0.0708   -1.6642   -1.1760
   H   -0.0779   -0.1482   -2.0271
   H   -2.3367   -1.1699   -0.2895
   H   -2.3367    0.3488   -1.1536
   H   -2.3367   -1.1589   -2.0368
}

basis=avtz
df-rhf

{matrop;
   load,orb;
   load,dmx,oper,dm,x
   load,dmy,oper,dm,y
   load,dmz,oper,dm,z
   tran,dmx_mo,dmx,orb
   tran,dmy_mo,dmy,orb
   tran,dmz_mo,dmz,orb
   prin,dmx_mo
   prin,dmy_mo
   prin,dmz_mo
}
----

This would print the matrix elements of <r|dm[x,y,z]|s> for all molecular 
orbitals r,s, though not in an easily hand-readable form.
-- 
Gerald Knizia