Investigation of Multiple-Bond Dissociation Using Brillouin-Wigner Perturbation with Improved Virtual Orbitals.
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
20 Feb 2020
20 Feb 2020
Historique:
pubmed:
25
1
2020
medline:
25
1
2020
entrez:
25
1
2020
Statut:
ppublish
Résumé
An improved virtual orbital complete active space configuration interaction reference function-based multireference Brillouin-Wigner perturbation approach (IVO-BWMRPT) that avoids the numerical divergence because of the intruder problem by focusing on obtaining a single root of the many-body Hamiltonian is used to compute dissociation energy surfaces and spectroscopic constants of C
Identifiants
pubmed: 31976672
doi: 10.1021/acs.jpca.9b11522
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM