Orbital-relaxed bath theory for charge-transfer processes in transition-metal complexes

Abstract

Orbital-relaxed bath theory (ORBT) provides a practical theoretical framework for describing charge-transfer processes in transition-metal complexes. Insights from the Schmidt decomposition of the full configuration interaction wave function underscore the importance of bath orbital relaxation for achieving a balanced description of electronic states with different charge distributions. Directions and implications for the systematic development of these approaches are discussed.