title: Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle-2-hole and 4-hole-2-particle excitations and their active-space extensions.
abstract: The full and active-space doubly electron-attached (DEA) and doubly ionized (DIP) equation-of-motion coupled-cluster (EOMCC) methods with up to 4-particle-2-hole (4p-2h) and 4-hole-2-particle (4h-2p) excitations are developed. By examining bond breaking in F2 and low-lying singlet and triplet states in the methylene, (HFH)(-), and trimethylenemethane biradicals, we demonstrate that the DEA- and DIP-EOMCC methods with an active-space treatment of 4p-2h and 4h-2p excitations reproduce the results of the analogous full calculations at the small fraction of the computer effort, while improving the DEA/DIP-EOMCC theories truncated at 3p-1h/3h-1p excitations.
authors.affiliation: Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
authors.forename: Jun
authors.initials: J
authors.lastname: Shen
authors.forename: Piotr
authors.initials: P
authors.lastname: Piecuch
mesh_terms: D000465:Algorithms; D004583:Electrons; D005459:Fluorides / Q000737:chemistry*; D008697:Methane / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: C522820:trimethylenemethane; D008697:Methane; D005459:Fluorides