NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
- Author(s)
- G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman
- 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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Radboud University, Agency for Science, Technology and Research A*STAR, Technische Universität Wien, University of Groningen, Ghent University
- Journal
- Journal of Chemical Physics
- Volume
- 146
- No. of pages
- 11
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4975122
- Publication date
- 02-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- Physics and Astronomy(all), Physical and Theoretical Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/nmr-shieldings-from-density-functional-perturbation-theory-gipaw-versus-allelectron-calculations(ad2c8393-56a5-457c-a6e4-80c8abaa8abd).html