NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

We report on a formulation and implementation of scheme to compute nuclear magnetic resonance (NMR) shieldings at second-order Møller–Plesset (MP2) perturbation theory using gauge-including atomic orbitals (GIAOs) ensure gauge-origin independence Cholesky decomposition (CD) handle unperturbed perturbed two-electron integrals. investigate the accuracy CD for derivatives integrals with respect an external field computed NMR shieldings, before we illustrate applicability our CD-based GIAO-MP2 in calculations involving up about 100 atoms more than 1000 basis functions.