Inner-shell ionizations and satellites studied by the open-shell reference symmetry-adapted cluster/symmetry-adapted cluster configuration-interaction method

摘要

Open-shell reference version of the symmetry-adapted cluster (SAC) and SAC-configuration-interaction (CI) methods, termed open-shell reference (OR)-SAC and OR-SAC-CI methods, are developed and applied to inner-shell ionizations of CH4, NH3, H2O, and HF. The inner-shell ionization potentials and spectra calculated by the OR-SAC and OR-SAC-CI methods are in excellent agreement with the experimental data. Including both of the electron correlation and orbital relaxation is important for quantitative agreements. Timing comparisons with the SAC-CI general-R calculations that give similar high accuracies show an efficiency of the present OR-SAC and OR-SAC-CI methods. (c) 2006 American Institute of Physics.