Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule
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Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule. / Sauer, Stephan P. A.; Ul Haq, Inam; Sabin, John R.; Oddershede, Jens; Christiansen, Ove; Coriani, Sonia.
In: Molecular Physics, Vol. 112, No. 5-6, 2014, p. 751-761.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule
AU - Sauer, Stephan P. A.
AU - Ul Haq, Inam
AU - Sabin, John R.
AU - Oddershede, Jens
AU - Christiansen, Ove
AU - Coriani, Sonia
PY - 2014
Y1 - 2014
N2 - Using an asymmetric-Lanczos-chain algorithm for the calculation of the coupled cluster linear response functions at the CCSD and 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 details for families of correlation consistent basis sets including both augmentation and core-valence functions. We nd 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 conguration 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.
AB - Using an asymmetric-Lanczos-chain algorithm for the calculation of the coupled cluster linear response functions at the CCSD and 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 details for families of correlation consistent basis sets including both augmentation and core-valence functions. We nd 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 conguration 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.
KW - Faculty of Science
KW - Quantum Chemistry
KW - Computational Chemistry
KW - Stopping Power
KW - Nobel gas
KW - Hydrogen
KW - Coupled Cluster
KW - Mean excitation energy
KW - hadron therapy
U2 - 10.1080/00268976.2013.858192
DO - 10.1080/00268976.2013.858192
M3 - Journal article
VL - 112
SP - 751
EP - 761
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 5-6
ER -
ID: 56202314