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Achieving kJ/mol accuracy in the cohesive energy of molecular crystals, asnecessary for crystal structure prediction and the resolution of polymorphism,is an ongoing challenge in computational materials science. Here, we evaluatethe performance of second-order M{\o}ller-Plesset perturbation theory (MP2),including its spin-component scaled models, by calculating the cohesiveenergies of the 23 molecular crystals contained in the X23 dataset. Ourcalculations are performed with periodic boundary conditions and Brillouin zonesampling, and we converge results to the thermodynamic limit and the completebasis set limit to an accuracy of about 1 kJ/mol (0.25 kcal/mol), which israrely achieved in previous MP2 calculations of molecular crystals. Comparingto experimental cohesive energies, we find that MP2 has a mean absolute errorof 12.9 kJ/mol, which is comparable to that of DFT using the PBE functional andTS dispersion correction. Separate scaling of the opposite-spin and same-spincomponents of the correlation energy, with parameters previously determined formolecular interactions, reduces the mean absolute error to 9.5 kJ/mol, andreoptimizing the spin-component scaling parameters for the X23 set furtherreduces the mean absolute error to 7.5 kJ/mol.

Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals?