Consequences of spin contamination in unrestricted calculations on open-shell species: Effect of Hartree-Fock and møller-plesset contributions in hybrid and double-hybrid density functional theory approaches

Journal of Physical Chemistry A

Volumn 112, Issue 50, 2008, Pages 13225-13230

  Menon, Ambili S ^a   Radom, Leo ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CONTAMINATION; FUNCTIONS; MOLECULAR PHYSICS; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS; SURFACE STRUCTURE;

HF EXCHANGES; HOMOLYTIC BONDS; HYBRID DENSITY FUNCTIONAL THEORIES; HYBRID FUNCTIONALS; MP2 LEVELS; SPIN CONTAMINATIONS;

DENSITY FUNCTIONAL THEORY;

EID: 58149152842     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803064k     Document Type: Article

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