Questions tagged [configuration-interaction]

Questions to do with configuration interaction theory and applications.

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How to classify ionic and covalent excited-states?

In spectroscopy it is common to describe excited-states as ionic or covalent. I understand the concept on a toy model e.g. $\ce{H2}$ with a minimal basis set \begin{align} \Phi_0 &= [\chi_A(1) + \...
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Accurate electron-hole localization for charge-transfer transitions

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 ...