Use RT-TDDFT to Explore Phosphorescence

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Hello:

Is it possible to use the RT-TDDFT module in NWChem to somehow calculate phosphorescene lifetimes?

I am not too familiar with the RT-TDDFT module, but it seems that the emphases is on the time-dependence of excited states.

I would like to use the RT-TDDFT module to start in an excited triplet state and watch the time-dependence of the decay to the ground state. Perhaps somehow obtaining the phosphorescence lifetime.

Can you please provide some hints on how to do this?

Thanks so much for your help with this and for taking time to answer this question. I am really excited about this calculation.

Kind regards.

Angelo

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Hi, Angelo, did you have any luck here?
Henrique C. S. Junior
Inorganic Chemist - UFRRJ - Rio de Janeiro

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The RT-TDDFT module currently does not support spin-orbit coupling, which would be the interaction needed in order to observe a transition between a triplet excited state and singlet ground state.


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