Basic concepts and most recent developments of symmetry‐adapted perturbation theory
(SAPT) are described. In particular, the methods that combine SAPT with density‐functional …

The past decade has seen explosive growth in experimental and theoretical studies of van
der Waals interactions. Considerable progress has been achieved toward understanding …

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 …

Recent advances regarding the interplay between ab initio calculations and metrology are
reviewed, with particular emphasis on gas-based techniques used for temperature and …

R12-calibrated H2O–H2 interaction: Full dimensional and vibrationally averaged potential
energy surfaces | The Journal of Chemical Physics | AIP Publishing Skip to Main Content …

A new ab initio pair potential for water was generated by fitting 2510 interaction energies
computed by the use of symmetry-adapted perturbation theory (SAPT). The new site–site …

We report the definition and testing of a new ab initio 12-dimensional potential for the water
dimer with flexible monomers. Using our recent accurate CCpol-8s rigid water pair potential …

Symmetry-adapted perturbation theory (SAPT) provides a unique set of advantages for
parameterizing next-generation force fields from first principles. SAPT provides a direct …

A six-dimensional interaction potential for the water dimer has been fitted to ab initio
interaction energies computed at 2510 dimer configurations. These energies were obtained …

A new four-dimensional intermolecular potential-energy surface for the H 2–CO complex is
presented. The ab initio points have been computed on a five-dimensional grid including the …