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

[Fred Manby]

Dipoles are not by default calculated in mp2 owing to the extra cost of 
the CPHF. You can get them by using the expec commnad:

mp2;expec,dm

Regards

Fred

Bastiaan J. Braams wrote:
> 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

-- 
    Dr Fred Manby                        School of Chemistry
    t: +44 117 928 7664                  University of Bristol
    f: +44 117 925 0612                  Cantocks Close
    fred.manby at bris.ac.uk                Bristol BS8 1TS
    http://www.chm.bris.ac.uk/pt/manby/  United Kingdom