4.7 Article

MP2/CBS atomic and molecular benchmarks for H through Ar

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

  1. Gaussian, Inc.
  2. National Science Foundation [CHE080015]
  3. Wesleyan University [CNS-0619508]

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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.

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