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

We report on a formulation and implementation of a scheme to compute nuclear magnetic resonance (NMR) shieldings at second-order Moller-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.

Automated summary

This paper presents a method for calculating NMR shieldings using GIAOs and CD, and investigates the accuracy and applicability of this method in calculations involving up to 100 atoms and more than 1000 basis functions.