A COMPARISON OF THE ACCURACY OF DIFFERENT FUNCTIONALS
A COMPARISON OF THE ACCURACY OF DIFFERENT FUNCTIONALS
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DOI：
10.1016/0009-2614(95)01089-r
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发表时间：
1995-11-17
影响因子：
2.8
通讯作者：
BAUSCHLICHER, CW
中科院分区：
文献类型：
--
作者：
BAUSCHLICHER, CW
用五种不同的泛函，包括两种杂化泛函，比较了Hartree-Fock、二阶Moller-Plesset微扰理论(MP2)和密度泛函理论(DFT)等几种理论水平下只含第一和第二排原子的分子的几何构型、零点能和原子化能的计算误差。使用6-31G*和6-311+G(3df，2p)基组。总体而言，B3LYP混合泛函产生的结果最好。
The errors in the computed geometries, zero-point energies, and atomization energies of molecules containing only first and second row atoms are compared for several levels of theory, including Hartree-Fock, second-order Moller-Plesset perturbation theory (MP2), and density functional theory (DFT) using five different functionals, including two hybrid functionals. The 6-31G* and 6-311 + G(3df, 2p) basis sets are used. Overall, the B3LYP hybrid functional yields the best results.