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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.

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  • $\begingroup$ 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 $\endgroup$
    – Roman
    Jul 31, 2021 at 9:18

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The Multiwfn software is capable to run hole-electron analysis to fully characterize electron excitations.

From its manual:

The hole-electron analysis module of Multiwfn is quite powerful, it is able to present very comprehensive characterization for all kinds of electron excitations.
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This very powerful module is used to analyze and visualize hole-electron distribution, transition density and transition electric/magnetic dipole moment density. Moreover, hole and electron can be decomposed to orbital pair contributions as well as atom and fragment contributions; furthermore, the atom/fragment contributions can be directly plotted as heat map for visual inspection.

It uses different indices like local excitation (LE), single direction and centrosymmetric charge-transfer excitation (CT) and Rydberg.

The Multiwfn is free to download and use.

Here are some links:

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