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.
引用
收藏
页数：11
相关论文
共 50 条
  • [31] Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations -: art. no. 071101
    Karamanis, P
    Maroulis, G
    Pouchan, C
    JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (07):
  • [32] Validity of virial theorem in all-electron mixed basis density functional, Hartree-Fock, and GW calculations
    Kuwahara, Riichi
    Tadokoro, Yoichi
    Ohno, Kaoru
    JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (08):
  • [33] Development of a new density functional program for all-electron calculation of proteins
    Sato, F
    Shigemitsu, Y
    Okazaki, I
    Yahiro, S
    Fukue, M
    Kozuru, S
    Kashiwagi, H
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 63 (01) : 245 - 256
  • [34] Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory
    Alekseeva, Uliana
    Michalicek, Gregor
    Wortmann, Daniel
    Bluegel, Stefan
    EURO-PAR 2018: PARALLEL PROCESSING, 2018, 11014 : 735 - 748
  • [35] Structures, stability, magnetic moments and growth strategies of the FenN (n=1-7) clusters: All-electron density functional theory calculations
    Li, Zhi
    Zhao, Zhen
    MATERIALS CHEMISTRY AND PHYSICS, 2017, 187 : 54 - 59
  • [36] Many-core acceleration of the first-principles all-electron quantum perturbation calculations
    Shang, Honghui
    Duan, Xiaohui
    Li, Fang
    Zhang, Libo
    Xu, Zhiqian
    Liu, Kan
    Luo, Haiwen
    Ji, Yingrui
    Zhao, Wenxuan
    Xue, Wei
    Chen, Li
    Zhang, Yunquan
    Computer Physics Communications, 2021, 267
  • [37] Many-core acceleration of the first-principles all-electron quantum perturbation calculations
    Shang, Honghui
    Duan, Xiaohui
    Li, Fang
    Zhang, Libo
    Xu, Zhiqian
    Liu, Kan
    Luo, Haiwen
    Ji, Yingrui
    Zhao, Wenxuan
    Xue, Wei
    Chen, Li
    Zhang, Yunquan
    COMPUTER PHYSICS COMMUNICATIONS, 2021, 267
  • [38] Temperature dependence of the polarizability of sodium clusters:: An all-electron density functional study
    Calaminici, Patrizia
    Koster, Andreas M.
    Gamboa Martinez, Gabriel U.
    COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING VOL 1, 2007, 963 : 207 - 211
  • [39] Dissociation energy estimation of insulins using all-electron density functional calculation
    Inaba, T
    Sato, F
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U1357 - U1357
  • [40] All-electron time-dependent density functional theory with finite elements: Time-propagation approach
    Lehtovaara, Lauri
    Havu, Ville
    Puska, Martti
    JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (15):
12345