CCL: Change in dipole moment from ground state to excited state

[Marcel Swart <marcel.swart[A]icrea.es>]

 Sent to CCL by: Marcel Swart [marcel.swart ~~ icrea.es]
 Dear Sue,
 what do you mean ?
 The difference in dipole moment between ground state and excited state,
 or the transition dipole moment ?
Those are two different things, the latter should be given by
 standard TD-DFT,
 while for the former you need to do finite field calculations. How to
 obtain the
 dipole moment of the excited state can be found in the following paper:
 "Excited state polarizabilities of conjugated molecules calculated
  using time dependent density functional theory"
 F.C.Grozema, R.Telesca, H.T.Jonkman, L. Siebeles, J.G.Snijders
 J. Chem. Phys. 115, 2001, 10014-10021
 On Jun 28, 2007, at 4:03 PM, Sue L chsue2004{}yahoo.com wrote:
>  Sent to CCL by: "Sue  L" [chsue2004-x-yahoo.com]
>  Hi
> Does anyone know how to calculate a change in dipole moment for
>  transitions(ground state to excited state) in TDDFT calculation?
>  Thank you very much!
>  Sue
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 ===================================
 dr. Marcel Swart
 ICREA researcher at
 Institut de Química Computacional
 Universitat de Girona
 Campus Montilivi
 17071 Girona
 Catalunya (Spain)
 fax
 +34-972-418356
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 marcel.swart[#]icrea.es
 marcel.swart[#]udg.edu
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