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

Bằng Huỳnh & Alexander 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 $d^2$ transition-metal complexes, $[\mathrm{MF}_6]^{3-} (\mathrm{M} = \mathrm{Ti}, \mathrm{V})$. By giving a group-theoretical definition of symmetry breaking, we classify these solutions in the framework of representation theory and observe that a number of them break spin or spatial symmetry, if not both. These solutions seem unphysical at first, but we show that they...
1 citation reported since publication in 2020.
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