A generalized-gradient approximation exchange hole model for dispersion coefficients

J Chem Phys. 2011 Jan 28;134(4):044117. doi: 10.1063/1.3545985.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Electrons
  • Gases / chemistry
  • Models, Chemical*
  • Organic Chemicals / chemistry
  • Organosilicon Compounds / chemistry
  • Quantum Theory
  • Silicon Compounds / chemistry
  • Thermodynamics

Substances

  • Gases
  • Organic Chemicals
  • Organosilicon Compounds
  • Silicon Compounds