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Analytical nuclear gradients of the explicitly correlated Møller–Plesset second-order energy

The analytical computation of nuclear gradients has been derived and implemented for the explicitly correlated second-order Møller–Plesset method (MP2-F12). The implementation has been accomplished in the TURBOMOLE program package for ansatz MP2-F12/2*A. A Slater-type geminal expanded in six Gaussian geminals (STG-6G), a complementary auxiliary basis set (CABS), and robust density fitting approximations are used. In addition, a second-order perturbation theory correction for single excitations into the complementary auxiliary basis set (CABS singles) is included to reduce the Hartree–Fock error. Smooth convergence towards the basis set limit is observed for a selection of molecules. For computations on dimers of weakly interacting molecules in small basis sets, explicitly correlated second-order Møller–Plesset theory outperforms conventional second-order Møller–Plesset theory because basis set superposition errors are largely avoided at the MP2-F12/2*A level.