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Updated: Jul 11, 2026

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Published on: October 18, 2018
Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes
Denis Jacquemin1, Eric A Perpète, Oleg A Vydrov
1Laboratoire de Chimie Théorique Appliquée, Groupe de Chimie-Physique Théorique et Structurale, Facultés Universitaires Notre-Dame de la Paix, Rue de Bruxelles 61, B-5000 Namur, Belgium. denis.jacquemin@fundp.ac.be
Abstract:
The first n-->pi* transitions of 18 nitroso and 16 thiocarbonyl dyes have been computed by time-dependent density functional theory (TD-DFT) using pure as well as global and range-separated hybrid functionals. It turns out that the accuracy of all hybrids is relatively similar, i.e., the inclusion of a growing fraction of exact exchange does neither worsen nor improve significantly the raw TD-DFT estimations. However, after a simple linear regression, it appears that the range-separated hybrids provide a better accuracy than global hybrids.
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