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sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

How to calculate excitation binding energy using TDDFT calculations?

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.

I_was_a_baby

Member

Registered: 2017-09-11

Posts: 29

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

Dear Dr. Lu

What does it mean to excitation binding energy?

wawa

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

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

Dear Dr. Lu

What does it mean to excitation binding energy?

wawa

It should be exciton binding energy