Donald G. Truhlar

Vertical Excitation Energies in Solution via a Two-Time-Scale Solvation Model Coupled to Pair-Density Functional Theory

Abstract Calculations of many electronically excited states in solution require both a multiconfigurational treatment of the solute and an efficient treatment of solvent effects. Multiconfiguration pair-density functional theory (MC-PDFT) and its multistate, linearized extension...