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#1 Multiwfn and wavefunction analysis » on Fukui functions-hirshfeld charge » 2024-11-18 15:26:56

sedsil
Replies: 1

Dear Professor,

I want to calculate the Fukui indexes by using Multiwfn.  I have independently calculated  N.wfn, N-1.wfn, and N+1.wfn from Multiwfn using Gaussian software. When opening the multiwfn software, which one is the first input file? Secondly, I want to use the files  "N.wfn, N-1.wfn, and N+1.wfn" that I have obtained separately from the multiwfn, which is not interactive with the gaussian software. How can I do ?
Could you tell me the necessary steps?
Your Sincerely,
Sedsil

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