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Issue 10, 2000
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NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

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Abstract

A scheme for the calculation of NMR chemical shifts using local second-order Møller–Plesset (LMP2) perturbation theory together with gauge-including atomic orbitals (GIAOs) is presented. Test calculations on the basis of a preliminary implementation within a conventional GIAO-MP2 code show that the deviations between GIAO-LMP2 and GIAO-MP2 are small, e.g., for 13C typically less than 1 ppm, and that the GIAO-LMP2 approach holds great promise for application to larger molecules.

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Publication details

The article was received on 05 Jan 2000, accepted on 09 Mar 2000 and first published on 10 Jan 2000


Article type: Paper
DOI: 10.1039/B000024H
Citation: Phys. Chem. Chem. Phys., 2000,2, 2083-2090
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    NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

    J. Gauss and H. Werner, Phys. Chem. Chem. Phys., 2000, 2, 2083
    DOI: 10.1039/B000024H

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