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Calculating excited state properties using Kohn-Sham density functional theory
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10.1063/1.4789813
/content/aip/journal/jcp/138/6/10.1063/1.4789813
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/6/10.1063/1.4789813
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Tables

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Table I.

Basis set dependence for some properties of the 1 1A″ state of H2CO, calculated using B3LYP at the TDDFT, eDFTSM, and eDFTSP levels of theory. Adiabatic excitation energies (ΔE) are given in eV, bond lengths are in pm, and vibrational frequencies for the third harmonic mode (ν3) are in cm−1.

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Table II.

Calculated ZPE corrected adiabatic excitation energies compared with experiment (in eV).

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Table III.

Calculated excited state structural parameters compared with experiment. Bond lengths are in pm, and angles are in degrees. Experimental diatomic bond lengths are corrected for anharmonicity.

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Table IV.

Calculated excited state polyatomic harmonic frequencies compared with experiment (in cm−1).

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Table V.

Calculated excited state polyatomic scaled harmonic frequencies compared with experiment (in cm−1).

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Table VI.

Calculated excited state diatomic harmonic frequencies compared with harmonic experimental frequencies (in cm−1).

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Table VII.

Calculated excited state B3LYP polyatomic TOSH and VPT2 frequencies compared with experiment (in cm−1).

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/content/aip/journal/jcp/138/6/10.1063/1.4789813
2013-02-08
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Calculating excited state properties using Kohn-Sham density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/6/10.1063/1.4789813
10.1063/1.4789813
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