Assessment of SAPT(DFT) with meta-GGA functionals

This work examines the suitability of meta-GGA functionals for symmetry-adapted perturbation theory (SAPT) calculations. The assessment is based on the term-by-term comparison with the benchmark SAPT variant based on coupled-cluster singles and doubles description of monomers, SAPT(CCSD). Testing sy...

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Detalles Bibliográficos
Autores principales: Hapka, Michał, Modrzejewski, Marcin, Chałasiński, Grzegorz, Szczęśniak, Małgorzata M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2020
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7256086/
https://www.ncbi.nlm.nih.gov/pubmed/32296948
http://dx.doi.org/10.1007/s00894-020-4340-9

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7256086/
https://www.ncbi.nlm.nih.gov/pubmed/32296948
http://dx.doi.org/10.1007/s00894-020-4340-9

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