25.4.2 EOM-CCSD transition moments for hydrogen fluoride

This example shows how to calculate and store CCSD and EOM-CCSD density matrices, calculate dipole and quadrupole moments (transition moments from the ground to excited states are calculated), and how to use the EOM-CCSD excited state density for Mulliken population analysis. hf_eom_prop.com

This calculation produces the following table:

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

  State    Exc. Energy (eV)            X              Y              Z
   2.1         14.436

 Right transition moment           0.00000000     0.00000000     0.65349466
 Left  transition moment           0.00000000     0.00000000     0.68871635
 Dipole strength                   0.45007246
 Oscillator strength               0.15917669
 Dipole moment                     0.00000000     0.00000000     0.88758090

etc.