Alston J. Misquitta

Symmetry-AdaptedRelaxation Theory (SART): VariationalEmbedding for Convergent Infinite-Order Induction without Overpolarization

Abstract The induction part of intermolecular interaction energy describes the effect of the mutual polarization of subsystems. Low-order induction effects can be reasonably described by symmetry-adapted perturbation theory (SAPT), but the capture of important higher-order polari...