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#1 Multiwfn and wavefunction analysis » Calculating the contributions of TSCT and TBCT in a molecule » 2024-11-22 11:30:20

Arjun
Replies: 1

Dear Tian Lu,
While reviewing the paper "A QM/MM Study on Through-Space Charge Transfer-based Thermally Activated Delayed Fluorescence Molecule in Solid State" (published in Journal of Materials Chemistry C)(https://doi.org/10.1039/D1TC05159H), I noticed that the authors calculated the ratios of TSCT and through-bond charge transfer (TBCT) contributions in their molecules using Multiwfn. I have attached a relevant figure from the paper below for your reference.
In their methodology, the authors mention implementing a program script within the Multiwfn environment in a Linux system. I am keen to understand the details of this analysis to apply it to my work. Specifically:

   1. Which specific functions of Multiwfn should be used to calculate the TSCT and TBCT contributions?
   2. What kind of input data (e.g., wavefunction files, molecular orbitals) is required to perform such an analysis?
   3. Is the program script mentioned in the paper publicly available, or would it be possible to access it?

Any guidance or suggestions you could provide would be incredibly helpful for my research
Screenshot-2024-11-22-153341.png

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