We report on a formulation and implementation of a scheme to compute nuclear magnetic resonance (NMR) shieldings at second-order Møller–Plesset (MP2) perturbation theory using gauge-including atomic orbitals (GIAOs) to ensure gauge-origin independence and Cholesky decomposition (CD) to handle unperturbed and perturbed two-electron integrals. We investigate the accuracy of the CD for the derivatives of the two-electron integrals with respect to an external magnetic field and for the computed NMR shieldings, before we illustrate the applicability of our CD-based GIAO-MP2 scheme in calculations involving up to about 100 atoms and more than 1000 basis functions.
Burger, S.; Lipparini, F.; Gauss, J. & Stopkowicz, S.
J. Chem. Phys. 155, 0059633 (2021) https://doi.org/10.1063/5.0059633
