Combining constrained orbital-freezing (FR) or ionized-fragment ALMO guesses with squared-gradient minimization makes orbital-optimized DFT reliably converge to charge-transfer excited states in large supramolecular systems.
A simple range-separated double-hybrid density functional theory for excited states
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An improved guess for the variational calculation of charge-transfer excitations in large systems
Combining constrained orbital-freezing (FR) or ionized-fragment ALMO guesses with squared-gradient minimization makes orbital-optimized DFT reliably converge to charge-transfer excited states in large supramolecular systems.