Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals
Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals
复制标题
DOI：
10.1002/qua.1413
复制
发表时间：
2001-09-15
影响因子：
2.2
通讯作者：
Yamaguchi, K
中科院分区：
文献类型：
--
作者：
Kitagawa, Y;Soda, T;Yamaguchi, K
改进了自旋不受限制的杂化密度泛泛理论（DFT）方法，重现了几种双基模型的势曲线和有效交换积分（J(ab)），这些模型是用不受限制的post-Hartree-Fock方法计算的。特别地，我们尝试用DFT方法再现UCCSD(T)方法的J（ab）值。总的来说，与hartree - fock方法计算的J（ab）值相比，传统DFT方法计算的自由基二聚体的J（ab）值的幅度太大。为了克服这一问题，我们采用混合方法改进了分子间（穿过空间）有效交换积分的DFT方法。此外，用键的不稳定值y（sys）构造了杂化规律。(C) 2001约翰威利父子公司
Spin-unrestricted hybrid density functional theory (DFT) methods are improved to reproduce potential curves and effective exchange integrals (J(ab)) Of several diradical models, which were calculated by unrestricted post-Hartree-Fock methods. Particularly, we attempt to reproduce the J(ab) value of the UCCSD(T) method by using the DFT methods. En general, the magnitude of the calculated J(ab) values by the conventional DFT methods for radical dimers was too large in comparison with the post-Hartree-Fock methods values. To overcome the problem, we improve the DFT method for the intermolecular (through-space) effective exchange integrals by using the hybrid method. Furthermore, the rule for the hybridization is constructed in terms of instability value y(sys) of the bonding. (C) 2001 John Wiley & Sons, Inc.