期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 11, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3317476
关键词
approximation theory; extrapolation; perturbation theory
资金
- Gaussian, Inc.
- National Science Foundation [CHE080015]
- Wesleyan University [CNS-0619508]
We extrapolate to the MP2/CBS limit with a sequence of optimized n-tuple-zeta augmented polarized basis sets (n=4, 5, 6, and 7) for the entire set of 72 atoms, positive and negative atomic ions, homonuclear diatomic molecules, and hydrides representing the first two rows of the Periodic Table. The second-order correlation energies agree with accurate (+/- 0.01 mE(h)) numerical values (He, Be, Ne, Mg, Ar, Zn(+2), and Kr) to within +/- 0.1%. These MP2/CBS limits of the 72 species can now be used as benchmarks to calibrate more approximate calculations using smaller basis sets.
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