GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions.

Straatsma, T P; Broer, R; Sánchez-Mansilla, A; Sousa, C; de Graaf, C

Straatsma, T P; Broer, R; Sánchez-Mansilla, A; Sousa, C; de Graaf, C.

Afiliação

Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States.
Broer R; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35487-0336, United States.
Sánchez-Mansilla A; Theoretical Chemistry Group, Zernike Institute for Advanced Materials, University of Groningen, 9747 AG Groningen, The Netherlands.
Sousa C; Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, C. Marcel·lí Domingo 1, 43007 Tarragona, Spain.
de Graaf C; Department of Physical Chemistry and Institut de Química Teòrica i Computacional, Universitat de Barcelona, 08028 Barcelona, Spain.

J Chem Theory Comput ; 18(6): 3549-3565, 2022 Jun 14.

Article em En | MEDLINE | ID: mdl-35640094

Assuntos

Computadores; Software

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Software / Computadores Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos

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