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Excitation energies in density functional theory: An evaluation and a diagnostic test
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10.1063/1.2831900
/content/aip/journal/jcp/128/4/10.1063/1.2831900
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/4/10.1063/1.2831900

Figures

Image of FIG. 1.
FIG. 1.

Molecules considered in this study.

Image of FIG. 2.
FIG. 2.

Excitation energy errors plotted against [Eq. (4)] using (a) PBE, (b) B3LYP, and (c) CAM-B3LYP for local excitations (▵), Rydberg excitations (×), and CT excitations (●).

Tables

Generic image for table
Table I.

TDDFT excitation energies and reference values, in eV.

Generic image for table
Table II.

Mean error (ME), mean absolute error (MAE), standard deviation (SD), and maximum positive and negative deviations, in eV.

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/content/aip/journal/jcp/128/4/10.1063/1.2831900
2008-01-31
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Excitation energies in density functional theory: An evaluation and a diagnostic test
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/4/10.1063/1.2831900
10.1063/1.2831900
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