Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states.

Scott, Thais R; Oakley, Meagan S; Hermes, Matthew R; Sand, Andrew M; Lindh, Roland; Truhlar, Donald G; Gagliardi, Laura

Scott, Thais R; Oakley, Meagan S; Hermes, Matthew R; Sand, Andrew M; Lindh, Roland; Truhlar, Donald G; Gagliardi, Laura.

Afiliação

Scott TR; Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA.
Oakley MS; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA.
Hermes MR; Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA.
Sand AM; Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, USA.
Lindh R; Department of Chemistry-BMC, Organic Chemistry, Uppsala University, SE-75123 Uppsala, Sweden.
Truhlar DG; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA.
Gagliardi L; Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA.

J Chem Phys ; 154(7): 074108, 2021 Feb 21.

Article em En | MEDLINE | ID: mdl-33607874

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article