Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo.

Petras, Hayley R; Graham, Daniel S; Ramadugu, Sai Kumar; Goodpaster, Jason D; Shepherd, James J

Petras, Hayley R; Graham, Daniel S; Ramadugu, Sai Kumar; Goodpaster, Jason D; Shepherd, James J.

Afiliação

Petras HR; Department of Chemistry , University of Iowa , Iowa City , Iowa 52242 , United States.
Graham DS; University of Iowa Informatics Initiative , University of Iowa , Iowa City , Iowa 52242 , United States.
Ramadugu SK; Department of Chemistry , University of Minnesota , Minneapolis , Minnesota 55455 , United States.
Goodpaster JD; Department of Chemistry , University of Iowa , Iowa City , Iowa 52242 , United States.
Shepherd JJ; University of Iowa Informatics Initiative , University of Iowa , Iowa City , Iowa 52242 , United States.

J Chem Theory Comput ; 15(10): 5332-5342, 2019 Oct 08.

Article em En | MEDLINE | ID: mdl-31449406

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Estados Unidos

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