Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory

Journal of Chemical Physics

Volumn 113, Issue 21, 2000, Pages 9402-9409

  Helgaker, Trygve ^a   Watson, Mark ^b   Handy, Nicholas C ^b  

^a UNIVERSITY OF OSLO   (Norway)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; MOLECULAR STRUCTURE; MOLECULES; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; STABILITY;

AB INITIO CALCULATIONS; BECKE-LEE-YANG-PARR; DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION; LOCAL DENSITY APPROXIMATION; NUCLEAR MAGNETIC RESONANCE INDIRECT SPIN-SPIN COUPLING CONSTANTS; RAMSEY THEORY; RESTRICTED HARTREE-FOCK THEORY;

NUCLEAR PHYSICS;

EID: 0034511587     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1321296     Document Type: Article

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