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Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach

[Image: see text] Several approximations are introduced and tested to reduce the computational expenses of the explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method for both closed and open-shell species. First, the well-established frozen natural orbit...

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Detalles Bibliográficos
Autores principales:	Kállay, Mihály, Horváth, Réka A., Gyevi-Nagy, László, Nagy, Péter R.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9835832/ https://www.ncbi.nlm.nih.gov/pubmed/36576419 http://dx.doi.org/10.1021/acs.jctc.2c01031

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