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#1 Re: Multiwfn and wavefunction analysis » Hole-electron/hole-only distribution » 2025-03-02 14:14:12
Thanks a lot.
#2 Multiwfn and wavefunction analysis » Hole-electron/hole-only distribution » 2025-02-27 16:29:43
- Abdulrahman Allangawi
- Replies: 2
Dear All,
I am trying to perform the following:
Hole-electron/hole-only distribution, CT ratio, oscillator strength and Coulomb attractive energy. It seems that Multiwfn can perform the Hole-electron/hole-only distribution. However, is there a subsection in the manual to give a tutorial about it? Regarding the Oscillator strength, it should be easily findable in the TDDFT. The coulomb energy, should be the the interaction energy - deformation energy. However, how can the CT ratio be found?
If anyone has any insight, it would be appreciated.
For reference, this is what I want to achieve. 
Angew. Chem. 2023, 135, e202304931
#3 Re: Multiwfn and wavefunction analysis » Lifetimes of excited states in TDDFT » 2025-02-25 19:43:16
Thanks a lot!
Do you have a reference in which they used this method? I want to cite them in my work.
#4 Multiwfn and wavefunction analysis » Lifetimes of excited states in TDDFT » 2025-02-25 19:09:17
- Abdulrahman Allangawi
- Replies: 3
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.
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