Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections.
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:
03 Jun 2021
03 Jun 2021
Historique:
pubmed:
22
5
2021
medline:
22
5
2021
entrez:
21
5
2021
Statut:
ppublish
Résumé
For revDSD double hybrids, the Görling-Levy second-order perturbation theory component is an Achilles' heel when applied to systems with significant near-degeneracy ("static") correlation. We have explored its replacement by the direct random phase approximation (dRPA), inspired by the SCS-dRPA75 functional of Kállay and co-workers. The addition to the final energy of both a D4 empirical dispersion correction and of a semilocal correlation component lead to significant improvements, with DSD-PBEdRPA
Identifiants
pubmed: 34019413
doi: 10.1021/acs.jpca.1c01295
pmc: PMC8279643
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
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