A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …

We discuss some of the challenges facing density functional theory (DFT) and recent
progress in DFT for both ground and excited electronic states. We discuss key aspects of the …

An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …

In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …

The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …

Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double
hybrids for singlet–singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …

Double-hybrid density functionals are currently the most accurate density functionals for
ground-state properties and electronic excitations. Nevertheless, the lack of a long-range …

Artificial intelligence (AI) has been referred to as the “fourth paradigm of science,” and as
part of a coherent toolbox of data‐driven approaches, machine learning (ML) dramatically …