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Charge Transfer with a Spin. II: A Framework for Diabatization which Localizes Charge and Spin

Kumar, Alok et al.
arXiv (All) · Papers
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chemical-physics
We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the presence of spin-orbit coupling. The procedure is applied to a two-state crossing between pairs of Kramers-restricted doublet
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