[molpro-user] Getting mp2 dipole information into a pun file

[Bastiaan J. Braams]

Dear Molpro user,

I would like to get the dipole information from a Molpro mp2
calculation into the punch output file, but haven't found the way.

For example, see this attempt.

***, ENERGY AND GRADIENT FOR CO singlet
memory,84,m
punch,mpsp.pun,new
geomtyp=xyz
geometry
nosym
 2
   null
C    0.000    0.000    0.000
O    1.135    0.000    0.000
end
basis=vdz
rhf;wf,charge=0,spin=0
mp2
forces
mp2_dm=[dmx,dmy,dmz]
---

In the output file we can see that mp2 dipole moments are computed;
there occurs there a line like this:

 !MP2 dipole moments:    0.14398305     0.00000000     0.00000000

However, this information does not appear in the punch file.  My
assignment to mp2_dm causes these variables to be printed in the punch
file, but they are all 0; it looks as if dmx, dmy, and dmz are not
assigned.  Here is the punch output, mpsp.pun (in essence).

***       ENERGY AND GRADIENT FOR CO SINGLET
TIME        8-Dec-0  11:07:09
ATOM  1  C      6.00         0.00000000     0.00000000     0.00000000
ATOM  2  O      8.00         2.14483900     0.00000000     0.00000000
RHF STATE 1.1 ENERGY      -112.74854932
RHF STATE 1.1 DIPOLM        -0.10499044     0.00000000     0.00000000
MP2 STATE  1.1 ENERGY     -113.03649110
MP2 STATE  1.1 ENERGY     -113.03649110
MP2 GRADIENT, ATOM  1:   0.027848826950     0.00000000     0.00000000
MP2 GRADIENT, ATOM  2:  -0.027848826950     0.00000000     0.00000000
VARIABLE MP2_DM(1)           0.00000000    AU
VARIABLE MP2_DM(2)           0.00000000    AU
VARIABLE MP2_DM(3)           0.00000000    AU
---

Please advise.

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