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

ABSTRACT: 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 implemented within the restricted-active-space self-consistent-field (RASSCF) and the multistate restricted-active-space perturbation theory of second order (MS-RASPT2) frameworks, as part of the OpenMolcas project. To ensure an unbiased description of the correlation and relaxation effects on the initial core excited/ionized states and the final cationic states, their wave functions are optimized independently, whereas the Auger matrix elements are computed with a biorthonormalized set of molecular orbitals within the state-interaction (SI) approach. As a decay of an isolated resonance, the computation

SUBMITTER: Tenorio BNC 

PROVIDER: S-EPMC9281372 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature