Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes
(2019)
Journal Article
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 d1 and d2 transition-metal complexes, [MF6]3– (M = Ti, V). By giving a group-theoretical... Read More about Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.