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Quasi-relativistic two-component computations of intermolecular dispersion energies

ABSTRACT A method for computing quasi-relativistic two-component dispersion energies is developed and implemented in the TURBOMOLE program package. The method is based on the Casimir–Polder formula for dispersion energies, which occurs in symmetry-adapted perturbation theory. The method is applied to evaluate the dispersion energies of a small set of van der Waals complexes involving heavy elements such as gold, mercury and bismuth.