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#1 Re: Multiwfn and wavefunction analysis » Regarding HOMO-LUMO Coefficient. » 2021-05-06 02:26:05
Thank you. I will try.
#2 Multiwfn and wavefunction analysis » Regarding HOMO-LUMO Coefficient. » 2021-04-29 09:32:54
- SKumar
- Replies: 2
I want to calculate the HOMO-LUMO coefficient for each atom of my molecules. I am using Gaussian software for calculations. As I can see in multiwfn manual, I can get the orbital percentage but not getting the HOMO-LUMO coefficient. Herein, I have attached an image of a reported molecule depicting the HOMO and LUMO coefficient for each atom. Please help me regarding this. 
Literature reference: https://doi.org/10.1007/s00706-020-02653-y.
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