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 CH_4,NH_3,H_2O,and HE 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.