title: NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.
abstract: We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.
authors.affiliation: Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands.
authors.forename: G A
authors.initials: GA
authors.lastname: de Wijs
authors.affiliation: Institute of High Performance Computing, A∗STAR, 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632.
authors.forename: R
authors.initials: R
authors.lastname: Laskowski
authors.affiliation: Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria.
authors.forename: P
authors.initials: P
authors.lastname: Blaha
authors.affiliation: Zernike Institute for Advanced Materials, Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands.
authors.forename: R W A
authors.initials: RW
authors.lastname: Havenith
authors.affiliation: University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria.
authors.forename: G
authors.identifier: 0000000191024259
authors.initials: G
authors.lastname: Kresse
authors.affiliation: University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria.
authors.forename: M
authors.identifier: 0000000279261566
authors.initials: M
authors.lastname: Marsman