Assessment of recently developed exchange-correlation functionals for the description of torsion potentials in π-conjugated molecules

Journal of Chemical Physics

Volumn 121, Issue 7, 2004, Pages 3096-3101

  Sancho García, Juan Carlos ^a   Cornil, Jérôme ^a  

^a UNIVERSITY OF MONS   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BENCHMARKING; COMPUTATIONAL METHODS; CORRELATION METHODS; FUNCTIONS; MONOMERS; OPTIMIZATION; ORGANIC POLYMERS; PARAMETER ESTIMATION; POTENTIAL ENERGY; RELIABILITY; TORSIONAL STRESS;

CONJUGATION EFFECTS; DENSITY FUNCTIONAL THEORY (DFT); GRADIENT APPROXIMATIONS; TORSION ENERGIES;

MOLECULAR PHYSICS;

EID: 4344573183     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1774976     Document Type: Article

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