Could you please tell, in TDDFT calculation
dipole moments of the excited states μ_11,
μ_22 and so on (unrelaxed dipole moments) in the table
with the transition dipole moments , are written with
the reference to the ground state, or these are absolute values?
And another question, related to this topic.
In this thread in discussion on relaxed/unrelaxed density excited state properties
you mentioned, that it is possible to "calculate dipole moment as the derivative of energy wrt. to
electric field using runtyp=ffield. This quantity can be directly
compared with dipole moment calculated using relaxed density."
As I run the calculation, using
runtyp=ffield and specified
$FFCALC IAXIS=3 JAXIS=1 $END
I can find only unrelaxed density dipole moment, but there is no relaxed density dipole moment.
Maybe I'm missing something very obvious, but I have no idea what could I miss.
Many thanks in advance.
[ This message was edited on Mon Feb 16 '15 at 7:40pm by the author ]