[molpro-user] second moments and transition dipole moments in EOM-CCSD

Tatiana Korona tania at tiger.chem.uw.edu.pl
Wed Jul 16 22:59:31 BST 2008


Now molpro2006.4 with patch trmom_eom_var does what you want, i.e. a) it 
saves electronic parts of a first-order property in a variable called 
"property"E, e.g. SMXXE and also b) it saves transition moments (left and 
right moments separately, see: Stanton and Bartlett, J. Chem. Phys., 98, 
7029), to variables TR"property", e.g. TRDMX. BWT, if you don't want the 
natural orbital analysis to be done for each EOM state, just type 

Best wishes,


On Fri, 11 Jul 2008, Susana Gomez Carrasco wrote:

> Dear Molpro users,
>  I m using molpro to calculate the second moments of a set of singlet 
> excited states of formaldehyde with
>  EOM-CCSD method. For that purpose, I m using the property program to get 
> the electronic and
>  the nuclear contribution separately.
>  The input file reads as
>  -----
>  {ccsd start,4000.2,save,4000.2 
> eom,-5.1,-4.2,-4.3,-4.4,start=6000.2,save=6000.2,trans=1 dm,5600.2
>  expec,dm,qm,sm}
>  do nrden=1,17
>  {property;sm;density,5600.2,set=nrden}
>  end do
>  -----
>  Could someone please tell me if there is a name variable only for the 
> electronic part of smxx, smyy and
>  smmzz in order to tabulate it? I cannot find it in the manual.

>  My other question is: how can I tabulate the transition dipole moments 
> calculated with EOM-CCSD.
>  I dont get it with "trdmx" and so on, like when using a casscf method
>  Thank you very much in advance.
>  Susana

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)

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