Ability of a coupled electron pair approximation to treat single bond breakings - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Chemical Physics Letters Année : 2010

Ability of a coupled electron pair approximation to treat single bond breakings

Jean-Paul Malrieu
  • Fonction : Auteur
  • PersonId : 831948
Hongjiang Zhang
  • Fonction : Auteur
Jing Ma
  • Fonction : Auteur

Résumé

The self-consistent size-consistent CI ((SC)2CI), which considers all exclusion principle violating (EPV) diagrams, is able to treat single bond breakings, despite its single-reference character. It is shown here that a CEPA-3 (coupled electron pair approximation) dressing, considering only the EPVs through the occupied molecular orbitals, treats satisfactorily the single bond breaking processes, while the uniform dressings, e.g. CEPA-0, the averaged coupled pair functional (ACPF) or averaged quadratic coupled cluster (AQCC) lead to non-convergence or spurious energy lowering in such processes. A number of test calculations illustrate this rationalizable feature.

Dates et versions

hal-00866249 , version 1 (26-09-2013)

Identifiants

Citer

Jean-Paul Malrieu, Hongjiang Zhang, Jing Ma. Ability of a coupled electron pair approximation to treat single bond breakings. Chemical Physics Letters, 2010, 493 (1-3), pp.179-184. ⟨10.1016/j.cplett.2010.05.006⟩. ⟨hal-00866249⟩
48 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More