A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0

Journal of Chemical Physics

Volumn 139, Issue 17, 2013, Pages

  Su, Neil Qiang ^a   Adamo, Carlo ^b,c   Xu, Xin ^a  

^a FUDAN UNIVERSITY   (China)

^b PSL RESEARCH UNIVERSITY   (France)

^c INSTITUT UNIVERSITAIRE DE FRANCE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENTLY BONDED; DENSITY FUNCTIONALS; ENERGY EXPRESSION; INTERMOLECULAR COMPLEXES; ORBITAL INFORMATION; PERDEW-BURKE-ERNZERHOF; SELF-CONSISTENT FIELD CALCULATIONS; TRANSITION STATE STRUCTURE;

PHYSICS;

PHYSICAL CHEMISTRY;

EID: 84903363950     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4827024     Document Type: Article

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