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Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies
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10.1063/1.4769078
/content/aip/journal/jcp/137/24/10.1063/1.4769078
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/24/10.1063/1.4769078

Figures

Image of FIG. 1.
FIG. 1.

Molecular orbitals which dominantly contribute to valence transition n → π* of acetaldehyde obtained by M06‑2X. The calculated transition energy is 3.95 eV as compared to the experimental value of 4.28 eV.

Image of FIG. 2.
FIG. 2.

Molecular orbitals which dominantly contribute to the valence transitions of pyrazine obtained by M06-L. From the bottom up, the orbitals correspond to n → π*, π → π*, n → π*, n → π*, n → π*, and π → π*, respectively. The experimental value of transition energy is given in parenthesis, under the M06-L values.

Image of FIG. 3.
FIG. 3.

Mean unsigned errors (in eV) of vertical transition energies for 30 valence states and 39 Rydberg states (as compared to experimental data in the database of Caricato et al. 21) for 56 density functionals and four wave function methods.

Tables

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Table I.

Signed errors of vertical electronic excitation energies (eV) for the calculated states of ethylene, and mean unsigned errors (MUEs) for the ten Rydberg states.

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Table II.

Signed errors of vertical electronic excitation energies (eV) for the calculated states of isobutene, and mean unsigned errors (MUEs) for the two Rydberg states.

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Table III.

Signed errors of vertical electronic excitation energies (eV) for the calculated states of trans-1,3-butadiene, and mean unsigned errors (MUEs) for the six Rydberg states.

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Table IV.

Signed errors of vertical electronic excitation energies (eV) for the calculated states of formaldehyde, and mean unsigned errors (MUEs) for the two valence states and the nine Rydberg states.

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Table V.

Signed errors of vertical electronic excitation energies (eV) for the calculated states of acetaldehyde, and mean unsigned errors (MUEs) for the five Rydberg states.

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Table VI.

Signed errors of vertical electronic excitation energies (eV) for the calculated states of acetone, and mean unsigned errors (MUEs) for the seven Rydberg states.

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Table VII.

Signed errors of vertical electronic excitation energies (eV) for the calculated valence states of pyridine.

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Table VIII.

Signed errors of vertical electronic excitation energies (eV) for the calculated valence states of pyrazine.

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Table IX.

Signed errors of vertical electronic excitation energies (eV) for the calculated valence states of pyrimidine.

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Table X.

Signed errors of vertical electronic excitation energies (eV) for the calculated valence states of pyridazine.

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Table XI.

Signed errors of vertical electronic excitation energies (eV) for the calculated valence states of s-tetrazine.

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Table XII.

Overall mean unsigned errors (eV) over 30 valence states, 39 Rydberg states and all 69 transitions for the functionals considered here as compared to the functionals considered by Caricato et al. 21

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/content/aip/journal/jcp/137/24/10.1063/1.4769078
2012-12-27
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/24/10.1063/1.4769078
10.1063/1.4769078
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