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#1 2026-01-03 16:52:14
- Arivu
- Member
- Registered: 2025-12-27
- Posts: 4
Reorganization energy and Huang-Rhys factor
Dear Prof. Tian Lu,
I am using Multiwfn for post-processing of DFT/TD-DFT results (mainly from ORCA) and would like to kindly clarify one point. Could you please confirm whether Multiwfn can be used to calculate reorganization energy and Huang–Rhys factors (including mode-resolved contributions) for electronic transitions (e.g., S₁ ↔ S₀)?
If not, is there any possibility of implementing this option in near future?
Last edited by Arivu (2026-01-03 18:00:47)
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#2 2026-01-06 15:34:28
Re: Reorganization energy and Huang-Rhys factor
Hello,
This is completely beyond the scope of wavefunction analysis, I don't have intention to implement these features in Multiwfn. There have been many available codes to print Huang-Rhys factor for electronic transition, including Gaussian (please search "HuangRhys" in manual), ESD module of ORCA, Dushin, FCclasses.
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#3 2026-01-09 17:41:03
- Arivu
- Member
- Registered: 2025-12-27
- Posts: 4
Re: Reorganization energy and Huang-Rhys factor
Dear Prof. Tian Lu,
Thank you so much for the reply and nice suggestions.
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