NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

Autor: Georg Kresse, Remco W. A. Havenith, G.A. de Wijs, Peter Blaha, Robert Laskowski, Martijn Marsman
Přispěvatelé: Theoretical Chemistry
Rok vydání: 2017
Předmět:
Zdroj: Journal of Chemical Physics, 146(6):064115. AMER INST PHYSICS
JOURNAL OF CHEMICAL PHYSICS
Journal of Chemical Physics, 146, 6, pp. 1-12
Journal of Chemical Physics, 146, 1-12
ISSN: 1089-7690
0021-9606
Popis: 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.
3 figures, supplementary material included
Databáze: OpenAIRE