| タイトル | A Comparison of the Accuracy of Different Functionals |
| 著者（英） | Bauschlicher, Charles W., Jr.; Langhoff, Stephen R. |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1995-01-01 |
| 言語 | eng |
| 内容記述 | 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 set are used. Overall, the B3LYP hybrid functional yields the best results. |
| NASA分類 | Atomic and Molecular Physics |
| 権利 | No Copyright |
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