Composite ab initio methods are multistep theoretical procedures specifically designed to
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …

In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …

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 an attempt to extend the applicability of the W1 and W2 ab initio computational
thermochemistry methods, we propose explicitly correlated versions thereof, denoted W1 …

At low energies, the quantum wave–like nature of molecular interactions results in distinctive
scattering behavior, ranging from the universal Wigner laws near 0 kelvin to the occurrence …

Twenty-five years ago, the two main pillars of quantum chemistry—density functional and
composite ab initio theories—were recognized with a Nobel Prize in Chemistry awarded to …

The second virial coefficient and the second acoustic virial coefficient for helium-4 and
helium-3 are computed for a wide range of temperatures (0.5–1000 K) using a highly …

In this work we report state-of-the-art theoretical calculations of the dipole polarizability of the
argon atom. Frequency dependence of the polarizability is taken into account by means of …

Hydrocarbon cages are key reference materials for the validation and parameterization of
computationally cost‐effective procedures such as density functional theory (DFT) …

The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is
derived from the exact factorization of the electron-nuclear wave function. This new …