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

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

The advent of ever more powerful excited-state electronic structure methods has led to a
tremendous increase in the predictive power of computation, but it has also rendered the …

Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …

Molecular orbital framework is of central importance in chemistry. Often used by chemists
and physicists to gain insight into molecular properties, Hartree–Fock or Kohn–Sham …

We present a fully analytical implementation of the core–valence separation (CVS) scheme
for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for …

2D covalent organic frameworks (COFs) have emerged as a promising class of organic
luminescent materials due to their structural diversity, which allows the systematic tuning of …

Benchmarking is an every-day task in computational chemistry, yet making meaningful
comparisons between different methods is nontrivial. Benchmark studies often focus on the …