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Re^3: Transition dipole moment between excited states

Alex Granovsky
gran@classic.chem.msu.su


Dear Corentin,

> I am using TDDFT to calculate transition dipole moments between excited states and i would like to know how it is implemented in Firefly.

They are implemented based on the zero-order TDDFT
transition densities i.e. using the same, uniform
approximation for both ground and excited states.

Hope this helps.

All the best,
Alex Granovsky

On Wed Jun 19 '13 11:54am, Corentin Poidevin wrote
--------------------------------------------------
>Dear Alex,
>Thank you, but this is not really what i am looking for.
>Let me rephrase my question.
>I am using TDDFT to calculate transition dipole moments between excited states and i would like to know how it is implemented in Firefly.
>I ask this because i was using another program to calculate them but it turned out to have a problem with resonance and gave unphysical results. Hense depending on how it is implemented in Firefly, it might be very useful to me.

>Best regards,
>Corentin Poidevin

>On Tue Jun 18 '13 8:04pm, Alex Granovsky wrote
>----------------------------------------------
>>Dear Corentin,

>>With Firefly, it is possible to compute them using CIS,
>>TDHF, TDDFT, GUGA CI, MCSCF, MCQDPT2, and XMCQDPT2.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Mon Jun 17 '13 12:20pm, Corentin Poidevin wrote
>>--------------------------------------------------
>>>Dear all,
>>>I would like to know how the calculation of the transition dipole moments between excited states is implemented in Firefly?

>>>Thank you

>>>Best regards

>>>Corentin Poidevin
>>>LCC, Toulouse
>>>France


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