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 …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

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 …

Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

The power of chemistry to prepare new molecules and materials has driven the quest for
new approaches to solve problems having global societal impact, such as in renewable …

The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …

Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal‐
organic frameworks or biological macromolecules involve complex architectures and a large …

The utilization of CO2 via electrochemical reduction constitutes a promising approach
toward production of value-added chemicals or fuels using intermittent renewable energy …

This short update provides an overview of the capabilities that have been added to the
ORCA electronic structure package (version 4.0) since publication of the first article in 2012 …

IUPAC defines Lewis acidity as the thermodynamic tendency for Lewis pair formation. This
strength property was recently specified as global Lewis acidity (gLA), and is gauged for …