[molpro-user] Variables dmx, dmy, dmz not set by mp2, qci?

[Bastiaan J. Braams]

Dear Molpro User,

I wish to calculate dipole and quadrupole moments using mp2 and qci.
This can be done, and the result is found in the *.out file produced
by Molpro.  But I want to do lots of these calculations and save the
results for convenient future reference, and for this reason I very
much prefer to get the results into my punch file.  This, I have not
been able to do.  The dipole moment result from mp2 or qci is not
automatically sent to a punch file.  It also seems that the mp2 and
qci programs fail to assign the computed dipole moment to the
[dmx,dmy,dmz] variables.  Has this omission perhaps been corrected in
more recent releases of Molpro?  I am using Molpro 2002.6.  The
quadrupole moment variables are available and I can get them into the
punch file; just not the dipole.

Here is an example, the NH3 molecule on a vdz basis.  It takes a few
seconds to run.

***, ENERGY FOR NH3 singlet
memory,84,m
punch,mpsp.pun,new
geomtyp=xyz
geometry
nosym
  4
   null
 H      0.16379271   0.08600799   0.95667599
 H     -0.96144023  -0.01702579  -0.27498113
 H      0.56762372   0.63102613  -0.59689634
 N      0.01835814  -0.03464889  -0.00712705
end
gexpec,dm,qm
basis=vdz
rhf;wf,charge=0,spin=0
z0_ener=energy
z0_dm=[dmx,dmy,dmz]
z0_qm=[qmxx,qmyy,qmzz,qmxy,qmxz,qmyz]
z0_qmrr=qmrr
qci
forces
table,dmx,dmy,dmz
z1_ener=energy
z1_dm=[dmx,dmy,dmz]
z1_qm=[qmxx,qmyy,qmzz,qmxy,qmxz,qmyz]
z1_qmrr=qmrr
---

At the end of the mpsp.pun file we find:

VARIABLE Z1_ENER             0.00000000    AU
VARIABLE Z1_DM(1)            0.00000000    AU
VARIABLE Z1_DM(2)            0.00000000    AU
VARIABLE Z1_DM(3)            0.00000000    AU
VARIABLE Z1_QM(1)            0.64302449    AU
VARIABLE Z1_QM(2)           -1.54629644    AU
VARIABLE Z1_QM(3)            0.90327195    AU
VARIABLE Z1_QM(4)            0.95003308    AU
VARIABLE Z1_QM(5)            0.24119270    AU
VARIABLE Z1_QM(6)           -0.68184141    AU
VARIABLE Z1_QMRR           -15.31393586    AU

So the quadrupole moment variables are set, but not the dipole moment
variables (and not the energy variable either, but that one is printed
in the punch file anyway without special action on my part.)

is there any way to access the dipole moment results from mp2 or qci
directly through the Molpro input file, without postprocessing the
*.out file?

Bas Braams
--
Bastiaan J. Braams
braams at mathcs.emory.edu
Emory University, Atlanta, GA