Multiwfn forum / Lifetimes of excited states in TDDFT

Re: Lifetimes of excited states in TDDFT

dummy@example.com (sobereva) — Wed, 26 Feb 2025 03:53:45 +0000

https://aapt.scitation.org/doi/10.1119/1.12937
https://aapt.scitation.org/doi/10.1119/1.13515

Re: Lifetimes of excited states in TDDFT

dummy@example.com (Abdulrahman Allangawi) — Tue, 25 Feb 2025 19:43:16 +0000

Thanks a lot!

Do you have a reference in which they used this method? I want to cite them in my work.

Re: Lifetimes of excited states in TDDFT

dummy@example.com (sobereva) — Tue, 25 Feb 2025 19:36:20 +0000

You can easily manually calculate lifetime via this equation: τ≈1.5/(f * ν^2), where τ is lifetime in s, ν is excitation energy in cm^-1, f is the oscillator strength (dimensionless).

Lifetimes of excited states in TDDFT

dummy@example.com (Abdulrahman Allangawi) — Tue, 25 Feb 2025 19:09:17 +0000

Dear All,

I am working on a project involving excitations via TDDFT calculations. As such, I want to calculate the lifetime of the excited states. Can this analysis be done using Multiwfn?

The following is an explanation of what is needed for the analysis, taken from a previous paper.