NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
Materials Science
2017-03-08 v1
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-Wavelocal-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.
Cite
@article{arxiv.1609.03770,
title = {NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations},
author = {G. A. de Wijs and R. Laskowski and P. Blaha and R. W. A. Havenith and G. Kresse and M. Marsman},
journal= {arXiv preprint arXiv:1609.03770},
year = {2017}
}
Comments
3 figures, supplementary material included