Abstract
A fast and accurate extrapolation method for the calculation of three-body dispersive forces in crystals is presented. The method is checked against high-precision results for the fcc, bcc, sc, and hcp lattices, and results for the diamond lattice are presented. The effects of anisotropy and molecular orientation are studied using the Pa3 and Cmca structures as examples, and it is found that the three-body energy is not very sensitive to these parameters. Calculations for the crystals of chlorine, nitrogen, and \ensuremath{\alpha}- and \ensuremath{\beta}-acetylene are performed, and it is found that in some cases the three-body dispersive energy amounts to nearly 15% of the packing energy.
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