Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …

Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …

In the last few years significant progress hasbeen made in the accurate ab initio calculation
of the interaction energies of molecular complexes. In some cases the calculated results are …

The concept of intermolecular forces has been central to the molecular theory of matter since
the work of van der Waals. A great deal of effort has been expended in an attempt to …

The dihydrogen-bonded complexes of methane and its fluoro and chloro derivatives with
lithium hydride are analyzed using ab initio methods as well as the Bader theory. All …

The Mo/ller–Plesset perturbation theory up to the complete fourth order is applied to
calculate the ab initio van der Waals energy potential of He2. A scheme of constructing a …

A many-body version of the symmetry-adapted perturbation theory is developed for a direct
calculation of intermolecular potentials as a sum of the electrostatic, exchange, induction …

Two algorithms for many-body interaction energy decomposition within the Hartree− Fock
approximation are presented. These two schemes, which are extensions of the two-body …

Noncovalent interactions are of fundamental importance across the disciplines of chemistry,
materials science, and biology. Quantum chemical calculations on noncovalently bound …