Delocalization errors in a Hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems

International Journal of Quantum Chemistry

Volumn 112, Issue 6, 2012, Pages 1701-1711

  Lundberg, Marcus ^a   Nishimoto, Yoshio ^b   Irle, Stephan ^b  

^a KYOTO UNIVERSITY   (Japan)

^b NAGOYA UNIVERSITY   (Japan)

Author keywords

bond dissociation; delocalization error; density functional tight binding; self interaction; transition metal systems

Indexed keywords

BOND DISSOCIATION; DELOCALIZATIONS; DENSITY-FUNCTIONAL TIGHT-BINDING; SELF-INTERACTIONS; TRANSITION METAL SYSTEMS;

DIMERS; DISSOCIATION; STABILIZATION; TRANSITION METALS; WAVE FUNCTIONS;

BINDING ENERGY;

EID: 84856729656     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23178     Document Type: Article

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