PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials.

Houston, Paul L; Qu, Chen; Yu, Qi; Conte, Riccardo; Nandi, Apurba; Li, Jeffrey K; Bowman, Joel M.

Afiliação

Houston PL; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA and Department of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
Qu C; Independent Researcher, Toronto, Ontario M9B0E3, Canada.
Yu Q; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA.
Conte R; Dipartimento di Chimica, Università Degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy.
Nandi A; Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.
Li JK; Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.
Bowman JM; Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.

J Chem Phys ; 158(4): 044109, 2023 Jan 28.

Article em En | MEDLINE | ID: mdl-36725524

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