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The multi‐configurational time‐dependent Hartree method is compared with close‐coupling and close‐coupling wave‐packet calculations for a four‐dimensional model of scattering of H2 from a LiF(001) surface. Accurate results are obtained for the rotation–diffraction scattering probabilities. An analysis of the accuracy of the simulations as a function of the number of configurations shows that more single‐particle functions are needed for the scattering coordinate than for the others to obtain good results. Reasonable results are, however, already obtained with a small number of configurations.

Convergence study of multi-configuration time-dependent Hartree simulations: H2 scattering from LiF(001)