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#1 Re: Multiwfn and wavefunction analysis » Reorganization energy and Huang-Rhys factor » 2026-01-09 17:41:03
Dear Prof. Tian Lu,
Thank you so much for the reply and nice suggestions.
#2 Multiwfn and wavefunction analysis » Reorganization energy and Huang-Rhys factor » 2026-01-03 16:52:14
- Arivu
- Replies: 2
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?
#3 Re: Multiwfn and wavefunction analysis » Electron excitation analyses now exactly support TDDFT of ORCA! » 2026-01-03 16:00:35
Dear Prof. Tian Lu,
Thank you so much. As you suggested it is working now after changing to ANSI.
#4 Re: Multiwfn and wavefunction analysis » Electron excitation analyses now exactly support TDDFT of ORCA! » 2025-12-27 14:45:12
Dear Prof. Tian Lu,
I have followed the exact procedure given in the website (//www.umsyar.com/758) of full TDDFT calculations. But I get a reply of the image attached when I choose the option of Enter as given below
"1 //Hole-electron analysis
[Enter] //Load an out file with the same name as the input file in the same directory (TDDFT.out)"
Kindly help to overcome this issue. I have all the necessary files but still problem.
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