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.
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.
Optimized excited-state geometrical structures (bond lengths in pm, angles in degree). Experimental results are listed for comparison.
Calculated adiabatic excitation energy in eV. Experimental results55,56 are listed for comparison.
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