Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes

Bang C. Huynh, Alex J. W. Thom

We use a method based on metadynamics to locate multiple low-energy Unrestricted Hartree--Fock (UHF) self-consistent-field (SCF) solutions of two model octahedral $d^1$ and $d^2$ t…