High accuracy molecular heats of formation and reaction barriers: Essential role of electron correlation

Physical Review Letters

Volumn 79, Issue 22, 1997, Pages 4353-4356

  Grossman, Jeffrey C ^a,b,c   Mitas, Lubos ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; MOLECULES; MONTE CARLO METHODS; OPTIMIZATION; QUANTUM THEORY;

BARRIER HEIGHT; CYCLOOCTATETRAENE; DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; HEATS OF FORMATION; LOCAL DENSITY APPROXIMATION; QUANTUM MONTE CARLO METHOD; RING INVERSION; WAVE FUNCTION;

MOLECULAR PHYSICS;

EID: 0031378796     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.79.4353     Document Type: Article

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