[molpro-user] EOM-CCSD second moments
tania at tiger.chem.uw.edu.pl
Fri May 18 16:21:11 BST 2007
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
! Repeat SM calculation (electronic and nuclear parts separated)
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
> See attached output for a summary of the ground state results.
> I did not look at other states.
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