Local hybrids as a perturbation to global hybrid functionals

Journal of Chemical Physics

Volumn 131, Issue 15, 2009, Pages

  Haunschild, Robin ^a   Janesko, Benjamin G ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; HARTREE-FOCK EXCHANGES; HYBRID FUNCTIONALS; MOLECULAR THERMOCHEMISTRY; NON-LOCAL EXCHANGE; NONLOCAL; REACTION BARRIERS; SMALL PERTURBATIONS;

THERMOCHEMISTRY;

EID: 70449348564     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3247288     Document Type: Article

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92. 2 here).
93. These results differ slightly from those published in Refs. due to the computational setup (we used GKS calculations with a different basis set).
94. Please note that the assessed quantity here is the atomization energy rather than the enthalpy of formation because the thermodynamical corrections were not calculated by these methods but on the B3LYP/6-31G(2df,p) level of theory.