# 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…

## 5 Citations

### Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

- PhysicsJournal of chemical theory and computation
- 2022

A methodology to calculate the decay rates of normal and resonant Auger processes in atoms and molecules based on the One-Center Approximation (OCA), using atomic radial Auger integrals, is…

### Multi-reference approach to the computation of double core-hole spectra.

- PhysicsThe Journal of chemical physics
- 2021

Double Core-Hole (DCH) states of small molecules are assessed with the restricted active space self-consistent field and multi-state restricted active space perturbation theory of second order…

### Continuum Electronic States: The Tiresia Code

- PhysicsMolecules
- 2022

A multicenter (LCAO) B-spline basis is described in detail, and its capabilities concerning affording convergent solutions for electronic continuum states and wavepacket propagation are presented. It…

### Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation.

- PhysicsThe Journal of chemical physics
- 2021

A novel approach to calculate Auger decay rates is presented by combining Feshbach-Fano resonance theory with the equation-of-motion coupled-cluster single double (EOM-CCSD) framework, which uses the core-valence separation scheme to define projectors into the bound and unbound subspaces of the full function space.

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