A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
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DOI：
10.1063/1.2190220
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发表时间：
2006-05-07
影响因子：
4.4
通讯作者：
Becke, AD
中科院分区：
文献类型：
--
作者：
Johnson, ER;Becke, AD
我们先前已经证明，交换空穴的偶极矩可用于推导分子间C-6分散系数[J. Chem. Phys. 122，154104（2005）]。这随后是分子间相互作用的新型后Hartree-Fock模型的基础[J. Chem. Phys. 123，024101（2005）]。在目前的工作中，该模型扩展到包括高阶色散系数C-8和C-10。扩展模型对45个货车德瓦耳斯配合物的单体间分离和结合能的预测效果很好。特别是，它执行两倍，以及基组外推MP2理论的分散结合复合物，以最小的计算成本。(c)2006年，美国物理学会。
We have previously demonstrated that the dipole moment of the exchange hole can be used to derive intermolecular C-6 dispersion coefficients [J. Chem. Phys. 122, 154104 (2005)]. This was subsequently the basis for a novel post-Hartree-Fock model of intermolecular interactions [J. Chem. Phys. 123, 024101 (2005)]. In the present work, the model is extended to include higher-order dispersion coefficients C-8 and C-10. The extended model performs very well for prediction of intermonomer separations and binding energies of 45 van der Waals complexes. In particular, it performs twice as well as basis-set extrapolated MP2 theory for dispersion-bound complexes, with minimal computational cost. (c) 2006 American Institute of Physics.