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 |
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Přispěvatelé: | Theoretical Chemistry |
Rok vydání: | 2017 |
Předmět: |
Materials science
Scalar (mathematics) Solid-state General Physics and Astronomy FOS: Physical sciences 02 engineering and technology Electron 010402 general chemistry 01 natural sciences Molecular physics AUGMENTED-WAVE METHOD MAGNETIC-SUSCEPTIBILITY PARAMETERS 1ST PRINCIPLES Molecule METHOD Physical and Theoretical Chemistry Perturbation theory Theoretical Chemistry Condensed Matter - Materials Science Gaussian basis set CONSTANTS GAUSSIAN-BASIS SETS Materials Science (cond-mat.mtrl-sci) AUGMENTED-WAVE 021001 nanoscience & nanotechnology 1ST-ROW 0104 chemical sciences CORRELATED MOLECULAR CALCULATIONS Chemistry ComputingMethodologies_DOCUMENTANDTEXTPROCESSING CHEMICAL-SHIFTS 0210 nano-technology Relativistic quantum chemistry ULTRASOFT PSEUDOPOTENTIALS |
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 |
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