Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
J Chem Phys. 2011 Jan 28;134(4):044117. doi: 10.1063/1.3545985.
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.
本文提出了一种计算精确的密度依赖色散系数的简单方法。色散系数通过广义梯度型近似贝克和约翰逊的交换空穴偶极矩公式来建模。我们最具成本效益的变体，基于分子中原子的不相交描述，对于 90 个复合物，C(6)系数的平均绝对误差低于 10%。在密度泛函中使用推导的系数进行成对修正以包含缺失的长程范德华相互作用，从而导致非常精确的典型非共价相互作用能。
