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 included.
|Number of pages||6|
|Journal||Physical Review A: Atomic, Molecular and Optical Physics|
|Publication status||Published - Feb 2010|
- ZETA BASIS-SETS
- CLUSTER CORRELATION ENERGIES