Basis set convergence of explicitly correlated double-hybrid density functional theory calculations

Journal of Chemical Physics

Volumn 135, Issue 14, 2011, Pages

  Karton, Amir ^a   Martin, Jan M L ^b  

^a UNIVERSITY OF SYDNEY   (Australia)

^b UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BASIS-SET LIMITS; CORRELATION ENERGY; COST-EFFECTIVE APPROACH; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; KOHN-SHAM CALCULATIONS; REACTION ENERGY; REFERENCE VALUES;

ANGULAR MOMENTUM;

DENSITY FUNCTIONAL THEORY;

EID: 80055002524     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3647980     Document Type: Article

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45. See supplementary material at http://dx.doi.org/10.1063/1.3647980 E-JCPSA6-135-053138 for basis set limit reaction energies calculated at the B2GP-PLYP-F12/A'V{Q,5}Z level of theory (Table SI). Basis set errors for all the reactions (Table SII). B3LYP-D/Def2-TZVP optimized geometries for fulvene, benzene, naphthalene, anthracene, and phenanthrene.