[ADF-LIST] visualization of transition dipole moment

Erik van Lenthe vanlenthe at scm.com
Fri Jul 9 15:35:47 CEST 2021

Dear Joonghan Kim.

Q: How can I visualize the transition dipole moment (TDM) in the TDDFT 
calculations?
A: This visualization is not implemented in AMSview. The TDMs are 
printed in the output and printed in ADFspectra.

Q: how can I obtain the TDM in the TDDFT with spin-orbit (perturbation) 
and two-component calculation (SCF)?
A: In ADF2021 and older versions the TDM for two-component calculation 
(SCF) are printed in the output.
You need ADF2021 for the TDM in case of perturbative spin-orbit coupled 
excitations.
Note that these TDMs can be complex in case of spin-orbit coupling, 
since in this case one has to deal with complex wave functions.

Best regards,
Erik van Lenthe
SCM

> Dear ADF users
>
> How can I visualize the transition dipole moment (TDM) in the TDDFT 
> calculations?
>
> DO I have to perform manually?
>
> Is there any option to do in the AMS viewer?
>
> In addition,
>
> how can I obtain the TDM in the TDDFT with spin-orbit (perturbation) 
> and two-component calculation (SCF)?
>
> Thank you in advance.
>
> Joonghan Kim
>
>
>
>
> --
> Joonghan Kim, Ph. D.
> ----------------------------------------------------------------------------------------------
> Associate Professor
> Department of Chemistry
> The Catholic University of Korea
> Bucheon, Gyunggi-do 420-743, Korea
> (Tel)+82-2-2164-4338
> (Fax)+82-2-2164-4764
> (E-mail)joonghankim at catholic.ac.kr 
> <mailto:joonghankim at catholic.ac.kr>, quantum99 at gmail.com 
> <mailto:quantum99 at gmail.com>
> ----------------------------------------------------------------------------------------------
>
>
>
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