Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects
Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects
复制标题
Hartree−Fock Plus 色散方法的一阶相关效应的扩展
DOI：
--
复制
发表时间：
2010
期刊：
影响因子：
--
通讯作者：
K. Szalewicz
中科院分区：
文献类型：
--
作者：
R. Podeszwa;K. Pernal;K. Patkowski;K. Szalewicz
Hartree-Fock加色散（HFD）方法用于计算分子间相互作用能，通过增加由单体的Kohn-Sham行列式计算的一阶相互作用能的相关部分而得到扩展。这种扩展增加的计算要求的HFD方法只是微不足道的，并在同一时间减少了不确定性的相互作用能的几倍，大多数的调查系统。因此，所提出的方法成为一个有吸引力的计算工具，用于调查非常大的分子在HF水平的成本的相互作用。
The Hartree−Fock plus dispersion (HFD) method for calculations of intermolecular interaction energies has been extended by the addition of the correlation part of the first-order interaction energy computed from Kohn−Sham determinants of monomers. This extension increases the computational requirements of the HFD approach only insignificantly and at the same time reduces the uncertainties of the interaction energies several times for most of the investigated systems. Thus, the proposed method becomes an attractive computational tool for investigating interactions of very large molecules at the HF-level costs.