Multiwfn forum

ku0044

Member

Registered: 2020-07-08

Posts: 3

The way to analyze the NTO of n-th excited states

Hello all.

Now I am trying to analyzing the NTO of excited states.
But I am confused in choosing the input files on multiwfn program.
To get the information of T1 NTO, I choose the TD-DFT calculation results file of T1 states.
The next step is my problem.
If I want to get the T2, T3, ... Tn (n>1) NTO, which calculation results file is correct?
I am not sure the same calculation file (T1 calculation file) is correct or the n-th excited state calculation result file itself is correct.
Please let me know the correct way.
Thank you in advance

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: The way to analyze the NTO of n-th excited states

If your TDDFT task has calculated T2, T3... (e.g. You used TD(triplet,nstates=5) in Gaussian), then you can directly choose corresponding excited state when Multiwfn asks you to input index of the excited state of your interest, namely you do not need to carry out additional calculations.