NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals

URN to cite this document:: urn:nbn:de:bvb:355-epub-264628
DOI to cite this document:: 10.5283/epub.26462

Loibl, Stefan ; Schütz, Martin

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Date of publication of this fulltext: 23 Oct 2012 06:37

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Abstract

An efficient method for the calculation of nuclear magnetic resonance (NMR) shielding tensors is presented, which treats electron correlation at the level of second-order Møller-Plesset perturbation theory. It uses spatially localized functions to span occupied and virtual molecular orbital spaces, respectively, which are expanded in a basis of gauge including atomic orbitals (GIAOs or London ...