Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

Full Citation

K. Sharkas, L. Gagliardi , and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe, J. Phys. Chem. A, 2017, 121, 9392–9400. DOI: 10.1021/acs.jpca.7b09779