Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions.

Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G

Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G.

Afiliação

Hoyer CE; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , 207 Pleasant Street South East, Minneapolis, Minnesota 55455, United States.
Gagliardi L; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , 207 Pleasant Street South East, Minneapolis, Minnesota 55455, United States.
Truhlar DG; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , 207 Pleasant Street South East, Minneapolis, Minnesota 55455, United States.

J Phys Chem Lett ; 6(21): 4184-8, 2015 Nov 05.

Article em En | MEDLINE | ID: mdl-26722961

Palavras-chave

basis set completeness; electronic spectroscopy; excited states; multiconfiguration pair-density functional theory; time-dependent density functional theory

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2015 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2015 Tipo de documento: Article