Multiwfn forum / How to calculate excitation binding energy using TDDFT calculations?

Re: How to calculate excitation binding energy using TDDFT calculations?

dummy@example.com (sobereva) — Sun, 11 Feb 2018 07:16:42 +0000

I_was_a_baby wrote:

Dear Dr. Lu
What does it mean to excitation binding energy?
wawa

It should be exciton binding energy

Re: How to calculate excitation binding energy using TDDFT calculations?

dummy@example.com (I_was_a_baby) — Sun, 11 Feb 2018 05:08:02 +0000

Dear Dr. Lu

What does it mean to excitation binding energy?

wawa

How to calculate excitation binding energy using TDDFT calculations?

dummy@example.com (sobereva) — Sat, 10 Feb 2018 15:10:31 +0000

A question asked in ResearchGate

Title: How to calculate excitation binding energy using TDDFT calculations?
Hi All,
Please Let me know, how to calculate excitation binding energy using TDDFT calculations.
Thank you

My reply

Hi,
Exciton binding energy at TDDFT level can be easily calculated via hole-electron analysis module of Multiwfn (http://www.shanxitv.org/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.