Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 124, Issue 5, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.2162892
Keywords
-
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available