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Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.
Li Z, Liu W. Li Z, et al. Among authors: liu w. J Chem Phys. 2011 Nov 21;135(19):194106. doi: 10.1063/1.3660688. J Chem Phys. 2011. PMID: 22112065
The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) [Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010)] resolves the spin-contamination problem in describing singly excited states of high spin open-shell systems. ...
The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) [Z. Li and W. Liu, J. Chem. Phys. 133, …
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