Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals

Journal of Chemical Physics

Volumn 131, Issue 21, 2009, Pages

  Hammond, Jeff R ^a,b   Govind, Niranjan ^c   Kowalski, Karol ^c   Autschbach, Jochen ^d   Xantheas, Sotiris S ^e  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b THE UNIVERSITY OF CHICAGO   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^d UNIVERSITY AT BUFFALO   (United States)

^e PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; COMPUTATIONAL COSTS; COUPLED CLUSTERS; DENSITY FUNCTIONALS; DIFFUSE FUNCTIONS; DIPOLE POLARIZABILITIES; POLARIZABILITIES; STATIC DIPOLE POLARIZABILITIES; VARIOUS DENSITIES; WATER CLUSTER;

MOLECULAR ORBITALS;

WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; DIMERIZATION; ELECTRON; QUANTUM THEORY;

COMPUTER SIMULATION; DIMERIZATION; ELECTRONS; MODELS, CHEMICAL; QUANTUM THEORY; WATER;

EID: 71949131583     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3263604     Document Type: Article

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