Density functional theory with fractional orbital occupations

Journal of Chemical Physics

Volumn 136, Issue 15, 2012, Pages

  Chai, Jeng Da ^a  

^a NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACTIVE ORBITALS; CORRELATION EFFECT; DENSITY FUNCTIONAL THEORIES (DFT); EQUILIBRIUM GEOMETRIES; KOHN-SHAM FORMALISM; MANY-ELECTRON SYSTEMS; MULTI REFERENCE; ORBITAL OCCUPATION; POLYRADICALS; REACTION ENERGY; S-T GAP; SINGLET-TRIPLET ENERGY GAP;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ETHYLENE; GROUND STATE;

EMPLOYMENT;

EID: 84860178376     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3703894     Document Type: Article

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