Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
14 Apr 2020
14 Apr 2020
Historique:
pubmed:
21
3
2020
medline:
21
3
2020
entrez:
21
3
2020
Statut:
ppublish
Résumé
In this work, a detailed study of spin-state splittings in three spin crossover model compounds with DLPNO-CCSD(T) is presented. The performance in comparison to canonical CCSD(T) is assessed in detail. It was found that spin-state splittings with chemical accuracy, compared to the canonical results, are achieved when the full iterative triples (T
Identifiants
pubmed: 32196337
doi: 10.1021/acs.jctc.9b01109
pmc: PMC7310951
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
2224-2235Références
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