Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster
Fábris Kossoski, Antoine Marie, Anthony Scemama, Michel Caffarel, Pierre‐François Loos
Abstract
, BH, nitroxyl, nitrosomethane, and formaldehyde, we found that Δoo-pCCD provides quite accurate excitation energies, with root-mean-square deviations (with respect to full configuration interaction results) lower than those of CC3 and comparable to those of EOM-CCSDT, two methods with a much higher computational cost.
Topics & Concepts
Excited stateCluster (spacecraft)State (computer science)Coupled clusterPhysicsCluster stateComputer scienceAtomic physicsQuantum mechanicsAlgorithmComputer networkMoleculeQuantum entanglementQuantumAdvanced Chemical Physics StudiesCold Atom Physics and Bose-Einstein CondensatesQuantum Dots Synthesis And Properties