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We report on a formulation and implementation of a scheme to compute NMRshieldings at second-order Moller-Plesset (MP2) perturbation theory usinggauge-including atomic orbitals (GIAOs) to ensure gauge-origin independence andCholesky decomposition (CD) to handle unperturbed as well as perturbedtwo-electron integrals. We investigate the accuracy of the CD for thederivatives of the two-electron integrals with respect to an external magneticfield as well as for the computed NMR shieldings, before we illustrate theapplicability of our CD based GIAO-MP2 scheme in calculations involving up toabout one hundred atoms and more than one thousand basis functions.

the journal of chemical physics

NMR Chemical Shift Computations at Second-Order M{\o}ller-Plesset  Perturbation Theory Using Gauge-Including Atomic Orbitals and  Cholesky-Decomposed Two-Electron Integrals