ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals
Hassan Harb1, Hrant P Hratchian1
1Department of Chemistry and Chemical Biology and Center for Chemical Computation and Theory, University of California, Merced, California 95343, USA.
Abstract:
The calculation of photoionization cross sections can play a key role in spectral assignments using modeling and simulation. In this work, we provide formal relationships between pole strengths, which are proportional to the photoionization cross section, and terms related to the natural ionization orbital model for ΔSCF calculations. A set of numerical calculations using the developed models is carried out. Pole strength values computed using the two approaches developed for ΔSCF calculations demonstrate excellent agreement with an electron propagator theory model.
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