[ADF-LIST] visualization of transition dipole moment

Erik van Lenthe vanlenthe at scm.com
Wed Jul 14 11:55:49 CEST 2021

Dear Joonghan Kim,

In addition to what Franco wrote:
The dipole moment of the excited state is a real vector.
The dipole moment of the excited state is not the same as the transition 
dipole moment between ground state and excited state.

Best regards,
Erik
SCM
>
>
> 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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