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American Institute of Physics, The Journal of Chemical Physics, 7(155), 2021

DOI: 10.1063/5.0059633

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

Journal article published in 2021 by Sophia Burger ORCID, Filippo Lipparini ORCID, Jürgen Gauss ORCID, Stella Stopkowicz ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

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.