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

被引：17
|
作者：
de Wijs, G. A. [1 ]
Laskowski, R. [2 ]
Blaha, P. [3 ]
Havenith, R. W. A. [4 ,5 ]
Kresse, G. [6 ,7 ]
Marsman, M. [6 ,7 ]
机构：
[1] Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands
[2] ASTAR, Inst High Performance Comp, 1 Fusionopolis Way,16-16, Singapore 138632, Singapore
[3] Vienna Univ Technol, Inst Mat Chem, Getreidemarkt 9-165-TC, A-1060 Vienna, Austria
[4] Univ Groningen, Zernike Inst Adv Mat, Stratingh Inst Chem, Nijenborgh 4, NL-9747 AG Groningen, Netherlands
[5] Univ Ghent, Dept Inorgan & Phys Chem, Ghent Quantum Chem Grp, Krijgslaan 281 S3, B-9000 Ghent, Belgium
[6] Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria
[7] Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria
来源：
JOURNAL OF CHEMICAL PHYSICS | 2017年 / 146卷 / 06期
基金：
奥地利科学基金会;
关键词：
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ULTRASOFT PSEUDOPOTENTIALS; MAGNETIC-SUSCEPTIBILITY; CHEMICAL-SHIFT; PARAMETERS; 1ST-ROW; BORON;
D O I：
10.1063/1.4975122
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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页数：11
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