How to calculate absorption maxima and emission maxima from Gaussian 16 using TD-DFT for S1, S2 and S3 excited states?

Susantha K Ganegamage @Susantha-Ganegamage

08 July 2021 1 5K Report

I need to generate two tables like Table 2 and Table 3 in the following paper. I have attached the two tables herewith for your convenience.

Journal Name: Electronic Properties and Electroluminescent OLED Performance of Panchromatic Emissive N-Aryl-2,3-naphthalimides.

DOI: 10.1021/acs.jpca.7b08110

Hanna Oher

I suppose that you have to optimize the geometries of a molecule in its S1, S2 and S3. By using the G16 manual (page about SCRF) you could create the same type of tables

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