Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms

We analyze the basis set dependence of NMR spin–spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis functions plays a key role. For the set of molecules under consideration, we have analyzed the basis set limit and studied basis set of triple-ζ quality, which may be useful for practical applications.