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20192026
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physics.chem-ph2025★ 1 cited

Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy

Samragni Banerjee, Run R. Li, Brandon C. Cooper +4

L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculatio…