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.
J Chem Phys
; 138(19): 194102, 2013 May 21.
Article
em En
| MEDLINE
| ID: mdl-23697404
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Elétrons
/
Fluoretos
/
Metano
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2013
Tipo de documento:
Article
País de afiliação:
Estados Unidos