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

G. A. de Wijs*, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

11 Citations (Scopus)
295 Downloads (Pure)

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. Published by AIP Publishing.

Original languageEnglish
Article number064115
Number of pages11
JournalJournal of Chemical Physics
Volume146
Issue number6
DOIs
Publication statusPublished - 14-Feb-2017

Keywords

  • CORRELATED MOLECULAR CALCULATIONS
  • GAUSSIAN-BASIS SETS
  • AUGMENTED-WAVE METHOD
  • CHEMICAL-SHIFTS
  • 1ST PRINCIPLES
  • ULTRASOFT PSEUDOPOTENTIALS
  • MAGNETIC-SUSCEPTIBILITY
  • PARAMETERS
  • CONSTANTS
  • 1ST-ROW

Cite this