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

Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

Recently, McKemmish and co-workers 1 reported bench-mark calculations on the
performance of density functional theory (DFT) for thermochemistry and barrier heights …

Quantum-mechanical methods are used for understanding molecular interactions
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …

Second-order Møller–Plesset theory (MP2) notoriously breaks down for π-driven dispersion
interactions and dative bonds in transition metal complexes. Herein, we investigate three …

The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

The nature of π–π interactions has long been debated. The term “π-stacking” is considered
by some to be a misnomer, in part because overlap** π-electron densities are thought to …

In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …

The DLPNO-CCSD (T) method is designed to study large molecular systems at significantly
reduced cost relative to its canonical counterpart. However, the error in this approach is also …