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

[H. -J. Werner]

If you set the variables before forces it works.
H.-J. Werner
Modified input:
memory,14,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
z1_ener=energy
z1_dm=[dmx,dmy,dmz]
z1_qm=[qmxx,qmyy,qmzz,qmxy,qmxz,qmyz]
z1_qmrr=qmrr
forces
show,z1*
---

On Di, 04 Apr 2006, Bastiaan J. Braams wrote:

>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

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de