Accurate modeling of conical intersections is essential for describing the nonadiabatic molecular dynamics behind photoinduced processes, but conventional single-reference electronic structure methods fail to capture the associated ground state intersections. In this work, the authors propose a modified Hartree–Fock framework, referred to as Convex Hartree–Fock, that optimizes the reference within a tailored subspace by removing projections along selected Hessian eigenvectors, offering an alternative to more expensive multiconfigurational approaches.
- Federico Rossi
- Henrik Koch