Abstract
Recently, segmented contracted basis sets of double, triple, quadruple and quintuple zeta valence quality plus polarization functions (XZP, X = D, T, Q and 5) for the atoms from H to Ar were presented by Jorge et al. We report a systematic study of basis sets required to obtain accurate values for nuclear magnetic shielding tensors for 20 molecules at their experimental equilibrium geometries. Two methods were examined: Hartree–Fock (HF) and second-order Møller–Plesset perturbation theory (MP2). Gauge-invariant atomic orbitals were used to guarantee origin-independent values of magnetic properties. By direct calculations or by fitting the directly calculated values through two extrapolation schemes, estimates of the HF and MP2 complete basis-set limit have been obtained. Comparison with experiment and benchmark results reported in the literature is made.
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