[molpro-user] EOM-CCSD second moments

[Tatiana Korona]

Dear Joachim,

So the problem is solved. Since I save EOM-CCSD densities in the same 
record as the ground state CCSD density, the property program can be used 
to calculate electronic and nuclear contributions separately also for 
excited-state densities using the input like

hf
{ccsd
dm,5600.2
eom,-4.1,-2.2,-2.3,-2.4,trans=1
expec,dm,qm,sm
}

! Repeat SM calculation (electronic and nuclear parts separated)

do nrden=1,10
{property;sm;density,5600.2,set=nrden}
end do


Best wishes,

Tatiana

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)

On Fri, 18 May 2007, H.-J. Werner wrote:

> Dear Tatiana,
> the Dalton value is the electronic contribution only, just as
> the output states. The nuclear contribution can be seen with
>
> hf
> {property;sm;qm;density,2100.2}
>
> See attached output for a summary of the ground state results.
> I did not look at other states.
> Joachim