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Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation
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10.1063/1.4798402
/content/aip/journal/jcp/138/13/10.1063/1.4798402
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798402

Figures

Image of FIG. 1.
FIG. 1.

Absolute errors of electronic excitation energy (in eV) calculated by (a) SF1, (b) SF2, and (c) NSF2 plotted vs. ⟨S 2⟩.

Image of FIG. 2.
FIG. 2.

Comparison of MUEs of valence excitation energy for LR-TDDFT, TDDFT-TDA, and SF1-TDDFT-TDA. Percentage of Hartree-Fock exchange of each density functional is filled in the figure.

Tables

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Table I.

Abbreviations for formulations of TDDFT studied in this article.

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Table II.

Density functionals studied in this article.

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Table III.

The lowest excitation energies (in eV) of valence states calculated by LR.

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Table IV.

The lowest excitation energies (in eV) of valence states calculated by TDA.

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Table V.

The lowest excitation energies (in eV) of valence states calculated by collinear SF1 and SF2.

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Table VI.

The lowest excitation energies (in eV) of valence states calculated by NC-SF1 and NC-SF2.

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Table VII.

Singlet (S0)-triplet (T1) state excitation energies (in eV) based on collinear calculations: ω(S0|T1) (as used in SF1) and [E RKS(T1) − E UKS(S0)] (as used in SF2).

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Table VIII.

Energy difference ω(S1|T1) (in eV) between T1 and S1 states based on collinear NSF2 calculations. a

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/content/aip/journal/jcp/138/13/10.1063/1.4798402
2013-04-03
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798402
10.1063/1.4798402
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