Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach

Journal of Chemical Physics

Volumn 121, Issue 16, 2004, Pages 7614-7623

  Rinkevicius, Zilvinas ^a   Telyatnyk, Lyudmyla ^a   Vahtras, Olav ^a   Ågren, Hans ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; CONTAMINATION; CORRELATION METHODS; ELECTRONIC STRUCTURE; GROUND STATE; HYDROGEN; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY (DFT); HYPERFINE COUPLING (HFC) CONSTANTS; RESTRICTED KOHN-SHAM (RKS) FORMALISM; UNRESTRICTED KOHN-SHAM (RKS) FORMALISM;

PARAMAGNETIC RESONANCE;

EID: 8344231616     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1799013     Document Type: Article

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