[molpro-user] {SPAM}? dipole moment

[tereza sedivcova]

Dear users,
I have a question about the theory behind the calculation of dipole moment
for charged systems as implemented in molpro.
My system is CO++ for e.g. triplet sigma plus state the input is :

 ***,CO++ dipole moment
 memory,46,m
 geometry={
  x,y
  a1,C
  a2,O,,,r(i)}
 basis=av5z
  i=0; t=1.7
 start:
   i=i+1; r(i)=t;
     int
     gexpec,dm
     rhf;occ,4,1,1;wf,12,1,0;
     multi;occ,6,2,2;closed,0;
     config
     wf,12,1,2;lquant,0;
      maxiter,150,200;

ci;wf,12,1,2;save,3024.2;
!3sgpl
    e_ci2(i)=energy
    dipz(i)=dmz
    dipy(i)=dmy
    dipx(i)=dmx
    t=t+0.2
    if (t.ge.10.0) t=t+1.00
   t0=r(i); t5=e_ci(i); t4=e_ci2(i);
   text,fi,$t0,$t5,$t4
 if (t.le.20) goto,start:
   table r,dipz,dipy,dipx

So I did not put any constrains for dipole moment.
Unfortunately I did not manage to find, which are the default
parameters for this calculation. So I would like to ask you if
someone could answer me these questions:

1- Do the dipole moments include both the nuclear and electronic
contributions?

2- Have the calculations of d.m. been performed with respect to the nuclear
center
of mass or the geometric center?

Or send me a reference where these are mentioned?
I supposed that  dipole moments include both the nuclear and electronic
contributions and it is performed with respect to the nuclear center
of mass. But I would like to see it somewhere written.
I will be appreciate to your help.
Thank you very much,


Tereza Uhlikova (born Sedivcova)
Physics dept. and INFM - University of Milano
- Via Celoria 16 - 20133 Milano (Italy)
  TEL.+39 02 50317379
and European Theoretical Spectroscopy Facility (ETSF) http://www.etsf.eu
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