[molpro-user] CCSD-EOM transition moment units?

[Tatiana Korona]

As told in the output, look for

-------------------------------------------------------------------------------
                         Final Results for EOM-CCSD
                              (moments in a.u.)
--------------------------------------------------------------------------------

the moments are in a.u.

Tatiana


On Thu, 3 Dec 2009, Jussi Eloranta wrote:

>
> Hi,
>
> I am looking at the output from CCSD-EOM calculation where the
> transition moments between ground and excited states are listed:
>
>  Bra<    1.1|,       Ket |  1.5>
>
>  EOM-CCSD trans. dipole moment          0.00000000     0.00000000    -1.65793248<   1.1|  1.5>
>
> Is the transition moment reported in a.u or Debye? I am guessing that is in
> a.u. but I want to be sure. BTW would be a good idea to include the
> units in the output to avoid confusion.
>
> Jussi Eloranta
> Cal State Northridge
>
>
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)