Quantum Monte Carlo Calculations of Dihydrogen Binding Energetics on Ca Cations: an Assessment of Errors in Density Functionals for Weakly Bonded Systems

Michal Bajdich, Fernando A. Reboredo, P. R. C. Kent

We investigate the binding of single and quadruple hydrogen molecules on a positively charged Ca ion. By comparing with benchmark quantum Monte Carlo (QMC) calculations we demonstr…