Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 5(22), p. 2629-2641, 2020
DOI: 10.1039/c9cp03688a
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How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation
Journal article published in 2020 by
Kaushik D. Nanda 
,
Marta L. Vidal ,
Rasmus Faber ,
Sonia Coriani ,
Anna I. Krylov
,
Marta L. Vidal ,
Rasmus Faber ,
Sonia Coriani ,
Anna I. Krylov
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Abstract
We present a novel approach with robust convergence of the response equations for computing resonant inelastic X-ray scattering (RIXS) cross sections within the equation-of-motion coupled-cluster (EOM-CC) framework.