title: A generalized-gradient approximation exchange hole model for dispersion coefficients.
abstract: A simple method for computing accurate density-dependent dispersion coefficients is presented. The dispersion coefficients are modeled by a generalized gradient-type approximation to Becke and Johnson's exchange hole dipole moment formalism. Our most cost-effective variant, based on a disjoint description of atoms in a molecule, gives mean absolute errors in the C(6) coefficients for 90 complexes below 10%. The inclusion of the missing long-range van der Waals interactions in density functionals using the derived coefficients in a pair wise correction leads to highly accurate typical noncovalent interaction energies.
authors.affiliation: Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
authors.forename: Stephan N
authors.initials: SN
authors.lastname: Steinmann
authors.forename: Clemence
authors.initials: C
authors.lastname: Corminboeuf
mesh_terms: D004583:Electrons; D005740:Gases / Q000737:chemistry; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry; D017646:Organosilicon Compounds / Q000737:chemistry; D011789:Quantum Theory; D017655:Silicon Compounds / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D005740:Gases; D009930:Organic Chemicals; D017646:Organosilicon Compounds; D017655:Silicon Compounds