期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 12, 期 10, 页码 4885-4896出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00713
关键词
-
资金
- European Research Council [648932]
- European Research Council (ERC) [648932] Funding Source: European Research Council (ERC)
We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes exact-exchange as well as the Gorling-Levy second-order energy. We have analyzed in detail the basis-set dependence of the ISI functional, its dependence on the ground-state orbitals, and the influence of the size-consistency problem. We show and explain some of the expected limitations of the ISI functional (i.e., for atomization energies) but also unexpected results, such as the good performance for the interaction energy of dispersion-bonded complexes when the ISI correlation is used as a correction to Hartree-Fock.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据