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Transition dipole moments

Siarhei
kurhuzenkau@gmail.com


Dear Aleksandr Aleksandrovich,

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
http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7216-1405+00.htm

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 ]


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