3 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-ph2025
The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC(;) Study
Swati S. Priyadarsini, Karthik Gururangan, Jun Shen +1
An accurate determination of singlet-triplet gaps in biradicals, including cyclobutadiene in the automerization barrier region where one has to balance the substantial nondynamical…
physics.chem-ph2024
Extension of the Active-Orbital-Based and Adaptive CC(;) Approaches to Excited Electronic States: Application to Potential Cuts of Water
Karthik Gururangan, Jun Shen, Piotr Piecuch
We report the first study using active-orbital-based and adaptive CC(;) approaches to describe excited electronic states. These CC(;) methodologies are applied, alongsi…