How to calculate excitation binding energy using TDDFT calculations?

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Tian Lu

Hi,

Exciton binding energy at TDDFT level can be easily calculated via hole-electron analysis module of Multiwfn (http://sobereva.com/multiwfn) based on output of mainstream quantum chemistry programs such as Gaussian and ORCA. Please check Part 5 of Section 4.18.1 of Multiwfn manual for example.

Bojidarka B. Ivanova

Mr. Galappaththi,

The shown above approach can be used easily.

Kalpana Galappaththi

Dear Tian Lu,

Thank you very much for your answer.