David P. Tew
School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany
Phys. Rev. A 81, 022503 (2010).
(Received 22 September 2009; published 9 February 2010)
Recent advances in coupled-cluster methods for the treatment of electron correlation in atoms (and molecules) have now made possible the computation of the ionization potentials and electron affinities of the atoms H through Ne with a mean absolute deviation of 0.35 meV with respect to experimental data. In this article, coupled-cluster wave functions are parametrized using orbital and Slater-type geminal basis functions. Many-body electron interactions are accounted for through connected quintuple excitations, and relativistic effects (spin-orbit as well as scalar) and diagonal Born-Oppenheimer corrections are firstname.lastname@example.org
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