I'm studying the nature of electronic excitation in conjugated organic dyes.

To define the donor and acceptor part I've run TDDFT and CIS calculation, they both gave similar set of configurations for the transition, but the resulting electron-hole localization is not that I expected.

I've got $\lambda$-diagnostics value around 0.5 so it's not very well described by TDDFT.

So I'm looking for advice for method to get accurate electron-hole localization.

  • $\begingroup$ I've checked my calculation and found a mistake: I've used non-optimized geometry; now electron-hole localization looks more like I expected, but the question is still relevant $\endgroup$ Jul 31 at 9:18

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