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Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory
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10.1063/1.3548063
/content/aip/journal/jcp/134/4/10.1063/1.3548063
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/4/10.1063/1.3548063
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Tables

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Table I.

The optimization of the excited state of with different convergence condition for the Z-vector equation in AO basis. The calculation is finished at TDHF/aug-cc-PVTZ theoretical level.

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Table II.

Ten number of iterations required to solve the Z-vector equation in AO basis for each geometry optimization step of the excited state at TD-B3LYP/6-311+G** level. The data in parentheses denote the number of iterations required in MO-based theory.

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Table III.

Optimized excited-state geometrical structures (bond lengths in pm, angles in degree). Experimental results are listed for comparison.

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Table IV.

Calculated adiabatic excitation energy in eV. Experimental results55,56 are listed for comparison.

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/content/aip/journal/jcp/134/4/10.1063/1.3548063
2011-01-26
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/4/10.1063/1.3548063
10.1063/1.3548063
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