On the relation between a common gauge origin formulation and the GIAO formulation of the NMR shielding tensor

Theoretical Chemistry Accounts

Volumn 108, Issue 4, 2002, Pages 246-253

  Schreckenbach, Georg ^a,b  

^a DARESBURY LABORATORY   (United Kingdom)

^b Gina Cody School of Engineering and Computer Science   (Canada)

Author keywords

Common gauge origin; Density functional theory; Gauge including atomic orbitals; GIAO; NMR shielding

Indexed keywords

ARTICLE; ATOMIC PARTICLE; DENSITY; MAGNET; NUCLEAR MAGNETIC RESONANCE; QUALITATIVE ANALYSIS; QUANTUM CHEMISTRY; QUANTUM MECHANICS;

EID: 0036026863     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0379-1     Document Type: Article

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