The first SCFMO calculation which shows the ground-state singlet electronic structure of a molecule at its equilibrium molecular geometry to exhibit ‘broken spin symmetry’ is reported; the molecule has different orbitals for different spins.
J. T. Carter and D. B. Cook, J. Chem. Soc., Chem. Commun., 1987, 1672 DOI: 10.1039/C39870001672
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