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Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications

[Image: see text] The accurate and systematically improvable frozen natural orbital (FNO) and natural auxiliary function (NAF) cost-reducing approaches are combined with our recent coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] implementations. Both of the closed- and open-shel...

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Detalles Bibliográficos
Autores principales:	Gyevi-Nagy, László, Kállay, Mihály, Nagy, Péter R.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7884001/ https://www.ncbi.nlm.nih.gov/pubmed/33400527 http://dx.doi.org/10.1021/acs.jctc.0c01077

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