Converging high-level coupled-cluster energetics via adaptive selection of excitation manifolds driven by moment expansions.
J Chem Phys
; 159(8)2023 Aug 28.
Article
em En
| MEDLINE
| ID: mdl-37610021
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of excitation manifolds defining higher--than--two-body components of the cluster operator inspired by CC(P;Q) moment expansions. The usefulness of the resulting methodology is illustrated by molecular examples where the goal is to recover the electronic energies obtained using the CC method with a full treatment of singly, doubly, and triply excited clusters (CCSDT) when the noniterative triples corrections to CCSD fail.
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01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Estados Unidos