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physics.chem-ph2025
Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole--2-Particle Excitations and Three-Body Clusters
Tamoghna Mukhopadhyay, Madhubani Mukherjee, Karthik Gururangan +2
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with 4-hole--2-particle (4-2) excitations on top of the CC with singles, doubles, a…
physics.chem-ph2025★ 9 cited
Double Ionization Potential Equation-of-Motion Coupled-Cluster Approach with Full Inclusion of 4-Hole-2-Particle Excitations and Three-Body Clusters
Karthik Gururangan, Achintya Kumar Dutta, Piotr Piecuch
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4-2) correlations and triply excited cl…