Efficient J-oriented tin basis sets for the correlated calculations of indirect nuclear spin-spin coupling constants.

New J-oriented tin basis sets, acvXz-J (X = 2, 3, 4), have been developed at the level of the second-order polarization propagator approximation with the coupled-cluster single and double amplitudes, SOPPA (CCSD), for the purpose of correlated calculations of indirect nuclear spin-spin coupling constants involving tin nucleus. High-quality coupled-cluster calculations of several tin-proton and tin-carbon spin-spin coupling constants, performed with one of the newly developed basis sets, namely, the acv3z-J, taking into account relativistic, solvent, and vibrational corrections showed that the acv3z-J basis set is capable to provide reliable results, as compared with the experimental data.