Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

Journal of Chemical Physics

Volumn 138, Issue 2, 2013, Pages

  Teale, Andrew M ^a,b   Lutnæs, Ola B ^a   Helgaker, Trygve ^a   Tozer, David J ^c   Gauss, Jürgen ^d  

^a UNIVERSITY OF OSLO   (Norway)

^b UNIVERSITY OF NOTTINGHAM   (United Kingdom)

^c DURHAM UNIVERSITY   (United Kingdom)

^d JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITAL; BASIS SETS; BENCHMARK DATA; CCSD; COUPLED CLUSTERS; COUPLED-CLUSTER CALCULATIONS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; ELECTRONIC DENSITY; EXCHANGE-CORRELATION FUNCTIONALS; EXTRAPOLATION TECHNIQUES; FUNCTIONALS; G TENSORS; HIGH-ACCURACY; KOHN-SHAM CALCULATIONS; MAGNETIC RESPONSE; MAGNETIZABILITIES; NMR SHIELDING; SECOND ORDERS; SHIELDING CONSTANTS; SPIN-ROTATION CONSTANTS; VIBRATIONAL EFFECTS; ZERO-POINT VIBRATIONAL CORRECTIONS;

DENSITY FUNCTIONAL THEORY; NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY; SHIELDING; TENSORS;

NUMERICAL METHODS;

EID: 84872707641     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4773016     Document Type: Article

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