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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
Thank you, sir.
It was so helpful for me.
I have an additional question.
I understood the way to calculate the vertical transition energies.
My question is that
Which function should I use to analyze the energy difference between ground and excited state in an adiabatic way?
I mean the way to compare the two energy states in the multiwfn program.
Thank you for your kindness.
Hello.
First of all, I want to thank you for making a great program. It was very helpful in my research works.
I am really appreciative of you, sir.
Now, I am trying to analyze some excited states of organic materials.
I wonder whether the multiwfn program can show excited state energies or not.
I would like to calculate some excited energies of singlets and triplets.
My questions are that
1. How can I get the vertical transition energy from the ground state to excited states (S1, T1, ...)?
2. How can I get the adiabatic transition energy from the ground state to excited states?
I will wait for your reply.
Thank you.
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