NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
نویسندگان
چکیده
منابع مشابه
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.
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...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2017
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4975122