Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations.
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:
13 Oct 2020
13 Oct 2020
Historique:
pubmed:
9
9
2020
medline:
9
9
2020
entrez:
8
9
2020
Statut:
ppublish
Résumé
The domain-based local pair natural orbital (PNO) coupled-cluster DLPNO-CCSD(T) method allows one to perform single point energy calculations for systems with hundreds of atoms while retaining essentially the accuracy of its canonical counterpart, with errors that are typically smaller than 1 kcal/mol for relative energies. Crucial to the accuracy and efficiency of the method is a proper definition of the virtual space in which the coupled-cluster equations are solved, which is spanned by a highly compact set of pair natural orbitals (PNOs) that are specific for each electron pair. The dimension of the PNO space is controlled by the
Identifiants
pubmed: 32897712
doi: 10.1021/acs.jctc.0c00344
pmc: PMC7586325
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
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