作者
Stephan N Steinmann, Clemence Corminboeuf
发表日期
2011/1/28
期刊
The Journal of chemical physics
卷号
134
期号
4
页码范围
044117
出版商
AIP
简介
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.
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