First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems

Dominik Cieśliński, Michał Przybytek, Grzegorz Chałasiński +1

We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two…