Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole–2-Particle Excitations and Three-Body Clusters Click to copy article link Article link copied!

1. Introduction Click to copy section linkSection link copied! The accurate treatment of relativistic effects in chemical systems has become an increasingly important facet of modern computational chemistry. One application of relativistic quantum chemical methods is the prediction of double ionization potentials (DIPs), which are critical to understanding photoelectron and Auger electron spectroscopies.