Accurate intermolecular interactions at dramatically reduced cost: XPol+SAPT with empirical dispersion

Journal of Physical Chemistry Letters

Volumn 3, Issue 22, 2012, Pages 3241-3248

  Lao, Ka Un ^a   Herbert, John M ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

and General Theory; Molecular Structure; Quantum Chemistry

Indexed keywords

BASIS SETS; BASIS-SET LIMITS; DATA SETS; EMPIRICAL POTENTIALS; GENERAL THEORY; INTERMOLECULAR INTERACTIONS; IONIC CLUSTERS; MANY-BODY SYSTEMS; MONOMER SIZE; NON-COVALENT INTERACTION; POTENTIAL ENERGY CURVES; REDUCED COST; SUM-OVER-STATES; SYMMETRY ADAPTED PERTURBATION THEORY; TYPE METHODS;

DENSITY FUNCTIONAL THEORY; DIMERS; DISPERSIONS; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; X RAY PHOTOELECTRON SPECTROSCOPY;

COST REDUCTION;

EID: 84869469236     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301015p     Document Type: Article

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