Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …

Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …

The performance of the most recent density functionals is assessed for charge-transfer (CT)
excitations using comprehensive intra-and intermolecular CT benchmark sets with high …

With the aim of completing our previous efforts devoted to local and Rydberg transitions in
organic compounds, we provide a series of highly accurate vertical transition energies for …

Photosystem II (PSII) is a multisubunit pigment–protein complex that uses light-induced
charge separation to power oxygenic photosynthesis. Its reaction center chromophores …

Aiming at completing the sets of FCI-quality transition energies that we recently developed
(J. Chem. Theory Comput. 2018, 14, 4360–4379, ibid. 2019, 15, 1939–1956, and ibid. 2020 …

An open‐source software library for wavefunction analysis, libwfa, provides a
comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring …

To enrich and enhance the diversity of the quest database of highly accurate excitation
energies [Véril, M.; et al. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2021, 11, e1517], we …

A simple and robust range-separated (RS) double-hybrid (DH) time-dependent density
functional approach is presented for the accurate calculation of excitation energies of …