• 2022-06-16 问题

    Which of the following statements about density functional theory is not correct? A: B3LYP is a hybrid functional. B: TD-DFT can be used to calculate the properties of excited states. C: One can get a DFT molecular wavefunction from DFT calculation. D: For nondegenerate ground state, the wavefunction and all other molecular properties are uniquely determined by the ground-state electron probability density.

    Which of the following statements about density functional theory is not correct? A: B3LYP is a hybrid functional. B: TD-DFT can be used to calculate the properties of excited states. C: One can get a DFT molecular wavefunction from DFT calculation. D: For nondegenerate ground state, the wavefunction and all other molecular properties are uniquely determined by the ground-state electron probability density.

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