Reaching a uniform accuracy for complex molecular systems: Long-range-corrected XYG3 doubly hybrid density functional

Journal of Physical Chemistry Letters

Volumn 4, Issue 10, 2013, Pages 1669-1675

  Zhang, Igor Ying ^a   Xu, Xin ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

density functional theory; dispersion correction; noncovalent bonding interaction; range separation; second order perturbation theory

Indexed keywords

COMPLEX MOLECULAR SYSTEMS; DENSITY FUNCTIONAL APPROXIMATIONS; DISPERSION CORRECTION; DISPERSIVE INTERACTIONS; HYBRID DENSITY FUNCTIONAL; LONG RANGE CORRELATIONS; NON-COVALENT BONDINGS; SECOND ORDER PERTURBATION THEORY;

DENSITY FUNCTIONAL THEORY;

CHEMICAL BONDS;

EID: 84878094414     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz400695u     Document Type: Article

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