2 papers
physics.chem-ph2026
Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters
Jun Shen, Karthik Gururangan, Piotr Piecuch
The double electron attachment (DEA) and double ionization potential (DIP) equation-of-motion coupled-cluster (EOMCC) methods including up to 4-particle-2-hole (4-2) and 4-ho…
physics.chem-ph2026
Extension of the CIPSI-Driven CC(;) Approach to Excited Electronic States
Swati S. Priyadarsini, Karthik Gururangan, Piotr Piecuch
We extend the CIPSI-driven CC(;) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identi…