Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory
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Full Citation
D. S. King, D. G. Truhlar, and L. Gagliardi, Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2023, 19, 8118–8128. DOI: 10.1021/acs.jctc.3c00792