Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule

Stephan P. A. Sauer, Inam Ul Haq, John R. Sabin, Jens Oddershede, Ove Christiansen, Sonia Coriani

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Using an asymmetric Lanczos chain algorithm for the calculation of the coupled cluster linear response functions at the coupled cluster singles and doubles (CCSD) and coupled cluster singles and approximate iterative doubles (CC2) levels of approximation, we have calculated the mean excitation energies of the noble gases He, Ne and Ar, and of the hydrogen molecule (H2). Convergence with respect to the one-electron basis set was investigated in detail for families of correlation-consistent basis sets including both augmentation and core-valence functions. We find that the electron correlation effects at the CCSD level change the mean excitation energies obtained at the uncorrelated Hartree-Fock level by about 1%. For the two-electron systems He and H2, our CCSD results (for a Lanczos chain length equal to the full excitation space), I0 = 42.28 eV (helium) and I0 = 19.62 eV (H2), correspond to full configuration interaction results and are therefore the exact, non-relativistic theoretical values for the mean excitation energy of these two systems within the Bethe theory for the chosen basis set and, in the case of H2, at the experimental equilibrium geometry.
Original languageEnglish
JournalMolecular Physics
Issue number5-6
Pages (from-to)751-761
Number of pages11
Publication statusPublished - 2014
Externally publishedYes


  • Mean excitation energy
  • Coupled cluster
  • Full configuration interaction
  • Helium
  • Neon
  • Argon
  • Hydrogen molecule
  • Asymmetric Lanczos chain algorithm

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