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

页数：11

共 29 条

[1] All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
Ghosh, Krishnendu
Ma, He
Gavini, Vikram
Galli, Giulia
PHYSICAL REVIEW MATERIALS, 2019, 3 (04):
[2] NMR shielding tensors from auxiliary density functional theory
Zuniga-Gutierrez, Bernardo
Geudtner, Gerald
Koester, Andreas M.
JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (12)
[3] Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations
Laasner, Raul
Mandzhieva, Iuliia
Huhn, William P.
Colell, Johannes
Yu, Victor Wen-zhe
Warren, Warren S.
Theis, Thomas
Blum, Volker
ELECTRONIC STRUCTURE, 2024, 6 (02):
[4] Density functional theory calculations of 11B NMR parameters in crystalline borates
Sen, Sabyasachi
MOLECULAR SIMULATION, 2008, 34 (10-15) : 1115 - 1120
[5] Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies
Fouda, Adam E. A.
Besley, Nicholas A.
THEORETICAL CHEMISTRY ACCOUNTS, 2017, 137 (01)
[6] Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations
Teale, Andrew M.
Lutnaes, Ola B.
Helgaker, Trygve
Tozer, David J.
Gauss, Juergen
JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (02)
[7] Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography
Holmes, Sean T.
Engl, Olivia G.
Srnec, Matthew N.
Madura, Jeffry D.
Quinones, Rosalynn
Harper, James K.
Schurko, Robert W.
Iuliucci, Robbie J.
JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 124 (16) : 3109 - 3119
[8] Accurate and efficient band-offset calculations from density functional theory
Weston, L.
Tailor, H.
Krishnaswamy, K.
Bjaalie, L.
Van de Walle, C. G.
COMPUTATIONAL MATERIALS SCIENCE, 2018, 151 : 174 - 180
[9] ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations
Neto, Antonio Canal
de Oliveira, Amanda Z.
Jorge, Francisco Elias
Camiletti, Giuseppi G.
JOURNAL OF MOLECULAR MODELING, 2021, 27 (08)
[10] Electronic and magnetic structure of bulk cobalt: The α, β, and ε-phases from density functional theory calculations
de la Pena O'Shea, Victor Antonio
Moreira, Iberio de P. R.
Roldan, Alberto
Illas, Francesc
JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (02)

← 1 2 3 →