Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy.

Chen, Jiu-Li; Sun, Tao; Wang, Yi-Bo; Wang, Weizhou

Chen, Jiu-Li; Sun, Tao; Wang, Yi-Bo; Wang, Weizhou.

Afiliação

Chen JL; Department of Chemistry, and Key Laboratory of Guizhou High Performance Computational Chemistry, Guizhou University, Guiyang, China.
Sun T; Department of Chemistry, and Key Laboratory of Guizhou High Performance Computational Chemistry, Guizhou University, Guiyang, China.
Wang YB; Department of Chemistry, and Key Laboratory of Guizhou High Performance Computational Chemistry, Guizhou University, Guiyang, China.
Wang W; College of Chemistry and Chemical Engineering, and Henan Key Laboratory of Function-Oriented Porous Materials, Luoyang Normal University, Luoyang, China.

J Comput Chem ; 41(13): 1252-1260, 2020 May 15.

Article em En | MEDLINE | ID: mdl-32045021

Palavras-chave

DLPNO-CCSD(T); DLPNO-MP2; accuracy; noncanonical CCSD(T)/CBS method; noncovalent interaction energy

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Health_economic_evaluation Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2020 Tipo de documento: Article País de afiliação: China País de publicação: Estados Unidos

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