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#1 2018-02-10 15:10:31
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://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.
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#2 2018-02-11 05:08:02
- 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
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