Abstract
The gauge-including atomic orbital approach for the calculation of NMR chemical shifts has been implemented at third- and fourth-order many-body perturbation theory with the latter restricted to single, double, and quadruple excitations. Results obtained for HF, H 2O, NH 3, CH 4, CO, N 2, HCN, and F 2 suggest that higher-order effects in the perturbative treatment of electron correlation are important for the accurate theoretical prediction of nuclear magnetic shielding constants.
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