An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions.

Tehrani, Alireza; Anderson, James S M; Chakraborty, Debajit; Rodriguez-Hernandez, Juan I; Thompson, David C; Verstraelen, Toon; Ayers, Paul W; Heidar-Zadeh, Farnaz

Tehrani, Alireza; Anderson, James S M; Chakraborty, Debajit; Rodriguez-Hernandez, Juan I; Thompson, David C; Verstraelen, Toon; Ayers, Paul W; Heidar-Zadeh, Farnaz.

Afiliação

Tehrani A; Department of Chemistry, Queen's University, Kingston, Ontario, Canada.
Anderson JSM; Instituto de Química, Universidad Nacional Autónoma de México, Ciudad de México, Mexico.
Chakraborty D; Department of Physics, Wake Forest University, Winston-Salem, North Carolina, USA.
Rodriguez-Hernandez JI; Center for Functional Materials, Wake Forest University, Winston-Salem, North Carolina, USA.
Thompson DC; Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Mexico.
Verstraelen T; Chemical Computing Group, Montreal, Quebec, Canada.
Ayers PW; Center for Molecular Modeling (CMM), Ghent University, Zwijnaarde, Belgium.
Heidar-Zadeh F; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada.

J Comput Chem ; 44(25): 1998-2015, 2023 Sep 30.

Article em En | MEDLINE | ID: mdl-37526138

Palavras-chave

Kullback-Leibler; electron density; information-theoretic fitting; least squares; probabilty density fitting

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Canadá País de publicação: Estados Unidos

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