Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

P. B. Calio, D. G. Truhlar, and L. Gagliardi, Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2022, 18, 614–622. DOI: 10.1021/acs.jctc.1c01048