Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation

Christof Holzer, Wim Klopper
2017 Journal of Chemical Physics  
A method for calculating intermolecular induction and dispersion energies based on a GW description of the monomers and employing response functions from the Bethe-Salpeter equation is proposed. Calculations on a test set of 10 weakly bound complexes with GW -based symmetry-adapted perturbation theory (GW -SAPT) show an improved performance in comparison with symmetry-adapted perturbation theory based on density-functional theory (DFT-SAPT). Published by AIP Publishing.
doi:10.1063/1.5007929 pmid:29141433 fatcat:gxhvnd3oarhszo47t76dnrf3vu