Full Wave Function Optimization with Quantum Monte Carlo -- A study of the Dissociation Energies of ZnO, FeO, FeH, and CrS

Jil Ludovicy, Kaveh Haghighi Mood, Arne Lüchow

The dissociation energies of four transition metal dimers are determined using diffusion Monte Carlo. The Jastrow, CI, and molecular orbital parameters of the wave function are bot…