2024
DOI: 10.26434/chemrxiv-2024-r1436
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Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model

Tomislav Piteša,
Severin Polonius,
Leticia González
et al.

Abstract: We present the excitonic configuration interaction (ECI) method — a fragment-based analogue of the CI method for electronic-structure calculations of the multichromophoric systems. It can also be viewed as a generalization of the exciton approach which (i) allows embedding via point charges with arbitrary values in the site-state calculation, (ii) includes multi-local excitation (MLE) products of site states in the excitonic basis, in addition to the ground-state (GS) and local excitation (LE) products, and (i… Show more

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