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

This review deals with the relation between intermolecular potentials and the spectra of van
der Waals molecules. Intermolecular potentials cannot be measured directly, but the …

The previously developed DFT-SAPT approach, which combines symmetry-adapted
intermolecular perturbation theory SAPT with a density-functional theory DFT representation …

Symmetry-adapted perturbation theory based on Kohn–Sham determinants, SAPT (KS), was
shown before to perform poorly for the electrostatic energy which is potentially exact in this …

Starting with an analytic representation of the electron density from a Hylleraas wavefunction
we have obtained an analytic representation of the exchange–correlation potential of the …

A symmetry-adapted perturbation theory based on Kohn–Sham determinants [SAPT (KS)]
and utilizing asymptotically corrected exchange-correlation potentials has been applied to …

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 …

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

Symmetry-adapted perturbation theory (SAPT) is a method for calculations of intermolecular
(noncovalent) interaction energies. The set of SAPT codes that is described here, the current …

A computationally efficient method for obtaining distributed polarizabilities of arbitrary rank
using a constrained density-fitting algorithm is demonstrated on the hydrogen, carbon …