Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …

While methodological developments in the last decade made it possible to compute coupled
cluster (CC) energies including excitations up to a perturbative triples correction for …

In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …

A multiple resonance thermally activated delayed fluorescence (MR‐TADF) molecule with a
fused, planar architecture tends to aggregate at high doping ratios, resulting in broad full …

The ability to accurately compute low-energy excited states of chlorophylls is critically
important for understanding the vital roles they play in light harvesting, energy transfer, and …

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

The GW-Bethe–Salpeter equation (BSE) method is promising for calculating the low-lying
excitonic states of molecular systems. However, so far it has only been applied to rather …

Boron-dipyrromethene (BODIPY) molecules form a class of fluorescent dyes known for their
exceptional photoluminescence properties. Today, they are used extensively in various …

In this work, we present a detailed comparison between wave-function-based and
particle/hole techniques for the prediction of band gap energies of semiconductors. We …

Recent research has focused on the heavy-atom effect in organic luminescent materials,
especially in multi-resonance thermally activated delayed fluorescence (MR-TADF) emitters …