Multiwfn forum

Arjun

Member

Registered: 2024-09-30

Posts: 2

Calculating the contributions of TSCT and TBCT in a molecule

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,833

Website

Re: Calculating the contributions of TSCT and TBCT in a molecule

Frankly speaking, I don't have any knowledge about TSCT and TBCT. The author Cheng Zhong had developed a script and shared in http://bbs.keinsci.com/thread-18597-1-1.html, which can realize this analysis. Please contact him via E-mail for more information about the script, or use Google translator to try to understand content of his post.

Arjun

Member

Registered: 2024-09-30

Posts: 2

Re: Calculating the contributions of TSCT and TBCT in a molecule

Thank you for your response, sir. The script worked perfectly

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,833

Website

Re: Calculating the contributions of TSCT and TBCT in a molecule

Great!