Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

Full Citation

M. R. Hennefarth, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory, J. Chem. Theory Comput., 2024, 20, 3637–3658. DOI: 10.1021/acs.jctc.4c00095