Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands.
Institute of High Performance Computing, A∗STAR, 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632.
J Chem Phys. 2017 Feb 14;146(6):064115. doi: 10.1063/1.4975122.
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.
我们呈现了在相对论 Gauge-including projector-augmented-wave 方法下，通过核独立化学位移（NICS）计算各向异性磁场屏蔽张量（AAS），对分子和固体系统中的屏蔽张量进行线性响应计算的基准测试。通常，上述方法之间具有极好的一致性。在去屏蔽极限下，分子中的原子核的相对论效应非常大。小分量构成了相对论修正的重要部分。
