Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes
(2019)
Journal Article
Huynh, B. C., & Thom, A. J. W. (2020). Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes. Journal of Chemical Theory and Computation, 16(2), 904-930. https://doi.org/10.1021/acs.jctc.9b00900
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.