Multiwfn forum / w-tuning for n-th excited state

Re: w-tuning for n-th excited state

dummy@example.com (sobereva) — Sun, 01 Feb 2026 23:26:41 +0000

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.

Re: w-tuning for n-th excited state

dummy@example.com (wham09) — Fri, 30 Jan 2026 00:33:07 +0000

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.

Re: w-tuning for n-th excited state

dummy@example.com (sobereva) — Thu, 29 Jan 2026 18:50:41 +0000

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.

w-tuning for n-th excited state

dummy@example.com (wham09) — Wed, 28 Jan 2026 02:42:36 +0000

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)?