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

Susana Gomez Carrasco Susana.Gomez at pci.uni-heidelberg.de
Fri Jul 11 09:54:12 BST 2008

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

   do nrden=1,17
   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.


More information about the Molpro-user mailing list