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We have investigated the performance of a fully close‐coupled wave packet method and its symmetry‐adapted version for a model problem of H2 scattering from LiF(001). The computational cost of the fully close‐coupled methods scales linearly with the number of rotation‐diffraction states present in the basis set, provided that the sparseness of the potential coupling matrix is taken into account. For normal incidence, the symmetry adapted version is faster than the conventional close‐coupling wave packet method by almost an order of magnitude. An extension of the method to more realistic molecule‐surface problems is considered.

Performance of a fully close-coupled wave packet method for the H2+LiF(001) model problem