On Mon Feb 16 '15 7:40pm, Siarhei wrote
>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?
These are absolute values in atomic units.
>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.
To get dipole, you need to use
$FFCALC IAXIS=3 JAXIS=0 $END for Z component, or $FFCALC IAXIS=2 JAXIS=0 $END for Y component, or $FFCALC IAXIS=1 JAXIS=0 $END for X component,
To compare numerically computed response type dipole
with analytically computed one, add
to your input.
Hope this helps.