Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations

Journal of Chemical Physics

Volumn 131, Issue 12, 2009, Pages

  Santra, Biswajit ^a   Michaelides, Angelos ^a,b   Scheffler, Matthias ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CCSD; COUPLED CLUSTER WITH SINGLE AND DOUBLE EXCITATIONS; COUPLED CLUSTERS; DEFORMATION ENERGY; DIMER DISSOCIATION; DISSOCIATION ENERGIES; DISTORTED GEOMETRY; EXCHANGE-CORRELATIONS; FUNCTIONALS; GAS PHASE EQUILIBRIUM; LIQUID WATER; MOLECULAR LIQUIDS; RADIAL DISTRIBUTION FUNCTIONS;

DEFORMATION; DENSITY FUNCTIONAL THEORY; DIMERS; DISSOCIATION; DISTRIBUTION FUNCTIONS; LIQUIDS; MONOMERS; PHASE EQUILIBRIA; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

SOLVENT EXTRACTION;

EID: 70349622143     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3236840     Document Type: Article

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