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#1 2026-07-30 05:08:50
- exlonk.gil
- Member
- Registered: 2024-06-26
- Posts: 3
IRI Interaction region indicator analysis for Excited States
HI, I hope that anyone who read this is very well, I was wondering if someone have any advice about if its possible to do the IRI analysis in excited states, I use normally TD-DFT in ORCA 6.0.0 , but I don't know if its possible to use the outputs to do IRI. Thanks a lot
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#2 2026-07-31 01:47:25
Re: IRI Interaction region indicator analysis for Excited States
It is fully possible, the only requirement is that you should load wavefunction file corresponding to excited state into Multiwfn, please check http://sobereva.com/wfnbbs/viewtopic.php?id=306
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