Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory

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