This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design.

An activity lift for platinum: Platinum is an excellent but expensive catalyst for the oxygen reduction reaction (ORR), which is critical for fuel cells. Alloying platinum with other metals can create shells of platinum on cores of less expensive metals, which increases its surface exposure, and compressive strain in the layer can also boost its activity (see the Perspective by Stephens et al. ). Bu et al. produced nanoplates—platinum-lead cores covered with platinum shells—that were in tensile strain. These nanoplates had high and stable ORR activity, which theory suggests arises from the strain optimizing the platinum-oxygen bond strength. Li et al. optimized both the amount of surface-exposed platinum and the specific activity. They made nanowires with a nickel oxide core and a platinum shell, annealed them to the metal alloy, and then leached out the nickel to form a rough surface. The mass activity was about double the best reported values from previous studies. Science , this issue p. 1410 , p. 1414 ; see also p. 1378

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee–Yang–Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

Significance: Converting CO ₂ to fuels is of great interest nowadays. Copper (Cu) is the only metal that produces hydrocarbon products, making it of interest for learning the reaction mechanisms underlying the selectivity and activity of Cu catalysts. In this report, we examine the reaction mechanism of CO reduction on Cu(100) at pH 7 including explicitly the aqueous solvent with ab initio molecular metadynamics simulations (AIMμD) free-energy calculations, which we find to explain all experimental observations. We expect that this understanding will suggest how to modify the Cu catalyst or replace it with a new material to enhance production of just a single such product while reducing the energy requirements (overpotential).

Significance: The growing demand for energy storage urges the development of alternative cation batteries, which calls for a systematic understanding of binding energetics. We discover a general phenomenon for binding of alkali and alkaline earth metal atoms with substrates, which is explained in a unified picture of chemical bonding. This allows us to solve the long-standing puzzle of low Na capacity in graphite and predict the trends of battery voltages, and also forms a basis for analyzing the binding of alkali and alkaline earth metal atoms over a broad range of systems.