MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies

Full Citation

M. R. Hennefarth, Y. Kim, B. Jangid, J. Wardzala, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies, J. Chem. Theory Comput., 2025. DOI: 10.1021/acs.jctc.5c00899