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#1 2026-01-28 02:42:36
- wham09
- Member
- Registered: 2025-09-19
- Posts: 51
w-tuning for n-th excited state
Dear Prof. Lu,
I am currently trying to conduct electron excitation analysis for the 5th excited state of my molecule.
The 5th excitation is characterized by charge transfer from alpha-HOMO to alpha-LUMO+3.
If I wanted to do w-tuning of long-range-corrected functional for this state, should I then look at N and N-1 (for HOMO), and separately, N+7 and N+6 (for LUMO+3)?
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#2 2026-01-29 18:50:41
Re: w-tuning for n-th excited state
No. The electronic states involving in w-tuning are independent of the excited state(s) of interest. You should follow the standard way of tuning the w parameter, and then the w parameter is used for calculating all excited states.
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#3 2026-01-30 00:33:07
- wham09
- Member
- Registered: 2025-09-19
- Posts: 51
Re: w-tuning for n-th excited state
Thank you for the answer.
I’d like to ask just one follow-up question.
The ground state of my molecule is doublet D0, and the first excited state (D1) is characterized by alpha-HOMO (30A) to alpha-LUMO (31A), while beta-HOMO stays 29B.
In this case, when I calculate N, N+1, and N-1 states for w-tuning, should I set the N+1 state as triplet? In this way the N+1 state will have the 31A populated.
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#4 2026-02-01 23:26:41
Re: w-tuning for n-th excited state
It is seemingly reasonable, but I am not sure if the result will be better than tuning w with only considering N and N-1 states, especially when other excited states are also to be studied.
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