Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
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DOI：
10.1063/1.2940738
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发表时间：
2008-06-28
影响因子：
4.4
通讯作者：
Scuseria, Gustavo E.
中科院分区：
文献类型：
--
作者：
Janesko, Benjamin G.;Scuseria, Gustavo E.
半局域密度泛函理论预测的势垒高度的代表性的氢转移，重原子转移，和亲核取代反应显着改善的非自洽计算使用Hartree-Fock轨道。从混合计算轨道产生相关的改进。这些结果为半局域密度泛函理论中单电子自相互作用误差的补偿提供了理论依据。(C)2008年美国物理学会。
Semilocal density functional theory predictions for the barrier heights of representative hydrogen transfer, heavy-atom transfer, and nucleophilic substitution reactions are significantly improved in non-self-consistent calculations using Hartree-Fock orbitals. Orbitals from hybrid calculations yield related improvements. These results provide insight into compensating for one-electron self-interaction error in semilocal density functional theory. (C) 2008 American Institute of Physics.