Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.

Vogiatzis, Konstantinos D; Ma, Dongxia; Olsen, Jeppe; Gagliardi, Laura; de Jong, Wibe A.

Afiliação

Vogiatzis KD; Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, USA.
Ma D; Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, USA.
Olsen J; Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark.
Gagliardi L; Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, USA.
de Jong WA; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

J Chem Phys ; 147(18): 184111, 2017 Nov 14.

Article em En | MEDLINE | ID: mdl-29141437

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article