Time-dependent Density Functional Theory has been around for quite a while now, seeing Density-Functional Theory for Time-Dependent Systems, and so it has been developed extensively, implemented in major codes, and succeeded by more modern and accurate methods that may be used in research.

However, TD-DFT is still more efficient than some of those methods, and it is most likely very well regarded still in the fields of photophysics and photochemistry.

I am trying to make sense of its capabilities and limitations, particularly in the fields of photophysics and photochemistry.

What are some key references where TD-DFT successfully predicted or reproduced an important result in photochemistry?

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    $\begingroup$ +1 But what is meant by "some of those methods" ? I very much like this question, but it might be able to use some proof-reading! @Anyon and I fixed some of the errors already. $\endgroup$ Mar 4 '21 at 19:36
  • $\begingroup$ I agree! I will edit the question to make it more clear and specify what is meant. $\endgroup$ Mar 4 '21 at 20:00
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    $\begingroup$ I think TD-DFT is exact in principle but, just as in ground-state DFT, the accuracy depends on the XC functional, your basis set, and calculation parameters. Additionally, TD-DFT needs to be combined with molecular dynamics or Monte Carlo methods if you're interested in accurately reproducing dynamical properties (e.g. band widths of UV-Vis spectra). $\endgroup$ Mar 13 '21 at 22:54
  • $\begingroup$ @CuriousChemStudent since this question has gone unanswered for more than a month now, do you think you'd be able to expand your comment into an answer? It would help us clear up the unanswered queue a little bit and you'd earn yourself a revival badge! $\endgroup$ Apr 5 '21 at 17:55
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    $\begingroup$ I would feel comfortable answering this question as what TD-DFT can do and where it fails, rather than giving specific examples. What is considered photochemistry and "successful" is pretty broad. $\endgroup$
    – Cody Aldaz
    Oct 20 '21 at 19:37

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