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 …

In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Luminescent small, all‐organic molecules are of tremendous interest in materials and life
science applications. Nevertheless, targeted design requires a basic understanding of the …

Singlet fission (SF) is a photophysical downconversion pathway, in which a singlet excitation
transforms into two triplet excited states. As such, it constitutes an exciton multiplication …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

One recent proposal for designing state-of-the-art emissive materials in organic light-
emitting diodes (OLEDs) is the principle of thermally activated delayed fluorescence (TADF) …

The singlet fission (SF) process is generally defined as the conversion of one singlet exciton
(S1) into two triplet excitons (2· T1), which has the potential to overcome thermalization …

In this perspective, the various measures of electron correlation used in wave function
theory, density functional theory and quantum information theory are briefly reviewed. We …