2 papers
physics.chem-ph2025
Frozen Natural Orbitals based Equation-of-motion coupled-cluster singles, doubles and triples for Ionized, Double-Ionized, Electron Attached and Two-Electron Attached states
Manisha, Prashant Uday Manohar
In this work, we present frozen natural orbital (FNO) based implementations of equation-of-motion (EOM) coupled-cluster (CC) with singles, doubles, and triples (SDT) for ionization…
physics.chem-ph2025
Equation-of-motion Coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: A Computational implementation
Manisha, Prashant Uday Manohar, Anna I Krylov
We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and t…