Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

Journal of Chemical Physics

Volumn 118, Issue 19, 2003, Pages 8584-8593

  Poater, Jordi ^a,b   Van Lenthe, Erik ^a   Baerends, Evert Jan ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMS; CARBON; CORRELATION METHODS; ELECTRONS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NITROGEN; OXYGEN; STATISTICAL MECHANICS;

EXCHANGE-CORRELATION FUNCTIONAL; KOHN-SHAM DENSITY FUNCTIONAL THEORY; ORBITAL-DEPENDENT MODEL POTENTIALS; STATISTICAL AVERAGE OF DIFFERENT MODEL ORBITAL POTENTIALS;

NUCLEAR MAGNETIC RESONANCE;

EID: 0037526125     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1567252     Document Type: Article

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