What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

Hait, Diptarka; Tubman, Norman M; Levine, Daniel S; Whaley, K Birgitta; Head-Gordon, Martin

Hait, Diptarka; Tubman, Norman M; Levine, Daniel S; Whaley, K Birgitta; Head-Gordon, Martin.

Afiliación

Hait D; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry , University of California , Berkeley , California 94720 , United States.
Tubman NM; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Levine DS; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry , University of California , Berkeley , California 94720 , United States.
Whaley KB; Quantum Artificial Intelligence Lab. (QuAIL), Exploration Technology Directorate , NASA Ames Research Center , Moffett Field , California 94035 , United States.
Head-Gordon M; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry , University of California , Berkeley , California 94720 , United States.

J Chem Theory Comput ; 15(10): 5370-5385, 2019 Oct 08.

Article en En | MEDLINE | ID: mdl-31465217

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2019 Tipo del documento: Article País de afiliación: Estados Unidos

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