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

Kállay, Mihály; Horváth, Réka A; Gyevi-Nagy, László; Nagy, Péter R.

Afiliação

Kállay M; Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Muegyetem rkp. 3., H-1111 Budapest, Hungary.
Horváth RA; ELKH-BME Quantum Chemistry Research Group, Muegyetem rkp. 3., H-1111 Budapest, Hungary.
Gyevi-Nagy L; MTA-BME Lendület Quantum Chemistry Research Group, Muegyetem rkp. 3., H-1111 Budapest, Hungary.
Nagy PR; Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Muegyetem rkp. 3., H-1111 Budapest, Hungary.

J Chem Theory Comput ; 19(1): 174-189, 2023 Jan 10.

Article em En | MEDLINE | ID: mdl-36576419

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article