[ADF-LIST] Fwd: visualization of transition dipole moment

Franco Egidi egidi at scm.com
Wed Jul 14 11:48:22 CEST 2021

Dear Joonghan Kim,

You could certainly plot the absolute values, however then you get a 
vector that always points in the positive quadrant of your reference 
system because you loose all information about the phase and signs.

Perhaps a better option is to just plot the real and imaginary parts 
separately, that way you retain all information, but it all depends on 
what you need the transition dipole moment for specifically.

Best,

Franco


Il 14/07/21 11:29, Erik van Lenthe ha scritto:
>
>
>
> -------- Forwarded Message --------
> Subject: 	Re: [ADF-LIST] visualization of transition dipole moment
> Date: 	Wed, 14 Jul 2021 12:08:29 +0900
> From: 	Joonghan Kim <quantum99 at gmail.com>
> To: 	Erik van Lenthe <vanlenthe at scm.com>
> CC: 	Joonghan Kim <joonghankim at catholic.ac.kr>, Amsterdam Modeling 
> Suite discussion list <adflist at scm.com>
>
>
>
> Dear Erik van Lenthe
>
> I appreciate your kind answer.
> I found the TDM in the output of the two-component TDDFT calculation 
> (SCF).
> As you pointed out, the real and imaginary parts of the TDM were 
> printed out.
> I also found the magnitude of the TDM (|mu|).
> It is obviously |mu| = SQRT(Re(mu)^2 + Im(mu)^2).
> So if I want to visualize the TDM, can I use |mu|?
>
> Thank you in advance.
>
> Best regards,
>
> Joonghan Kim
>
> 2021년 7월 9일 (금) 오후 10:35, Erik van Lenthe <vanlenthe at scm.com 
> <mailto:vanlenthe at scm.com>>님이 작성:
>
>     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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>
>
>
> -- 
> Joonghan Kim, Ph. D.
> ----------------------------------------------------------------------------------------------
> Associate Professor
> Department of Chemistry
> The Catholic University of Korea
> Bucheon, Gyunggi-do 14662, 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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