Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster.

Small, David W; Head-Gordon, Martin

Small, David W; Head-Gordon, Martin.

Afiliación

Small DW; Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
Head-Gordon M; Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

J Chem Phys ; 149(14): 144103, 2018 Oct 14.

Article en En | MEDLINE | ID: mdl-30316269

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Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2018 Tipo del documento: Article País de afiliación: Estados Unidos

Texto completo

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PubMed Links

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Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2018 Tipo del documento: Article País de afiliación: Estados Unidos