Multi-reference protocol for (auto)ionization spectra: Application to molecules.

@article{Grell2020MultireferencePF,
  title={Multi-reference protocol for (auto)ionization spectra: Application to molecules.},
  author={Gilbert Grell and Sergey I. Bokarev},
  journal={The Journal of chemical physics},
  year={2020},
  volume={152 7},
  pages={
          074108
        }
}
We present the application of the spherically averaged continuum model to the evaluation of molecular photoelectron and resonant Auger electron spectra. In this model, the continuum wave function is obtained in a numerically efficient way by solving the radial Schrödinger equation with a spherically averaged molecular potential. Different approximations to the Auger transition matrix element and, in particular, the one-center approximation are thoroughly tested against experimental data for the… 

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