The exchange-correlation potential in Kohn-Sham nuclear magnetic resonance shielding calculations

Journal of Chemical Physics

Volumn 119, Issue 6, 2003, Pages 3015-3024

  Keal, Thomas W ^a   Tozer, David J ^a  

^a DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMIZATION; ATOMS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON GAS; GRADIENT METHODS; IONIZATION; MAGNETIC SHIELDING; MAGNETIZATION; MOLECULAR STRUCTURE; MOLECULES; OPTIMIZATION;

EXCHANGE CORRELATION POTENTIAL; GENERALIZED GRADIENT APPROXIMATION; MOLECULAR BOND; NUCLEAR MAGNETIC RESONANCE SHIELDING; WAVE FUNCTION METHODS;

NUCLEAR MAGNETIC RESONANCE;

EID: 0042881164     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1590634     Document Type: Article

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