Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb
Journal
The Journal of chemical physics
ISSN: 1089-7690
Titre abrégé: J Chem Phys
Pays: United States
ID NLM: 0375360
Informations de publication
Date de publication:
28 Sep 2021
28 Sep 2021
Historique:
entrez:
2
10
2021
pubmed:
3
10
2021
medline:
3
10
2021
Statut:
ppublish
Résumé
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theory based noniterative or approximate iterative treatments of triple excitations when applied to the determination of highly accurate potential energy curves (PECs) of ionic dimers, such as the XΣg+2 electronic ground state of Rb
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM