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在这里详述 TD-DFT with spin-flip calculations。 TD-DFT is possible to calculate excited state that has different spin with the reference state. Here, we give some examples for such calculation.

TD-DFT is possible to calculate excited state that has different spin with the reference state. Here, we give some examples for such calculation.

TD-DFT with spin-flip calculations (last edited 2021-11-04 09:46:40 by leiyibo)