Multiwfn forum

Mrfahim061

Member

Registered: 2024-07-30

Posts: 4

Photoinduced Charge Transfer Analysis

Dear Prof. Tian Lu,

How can I perform this analysis using Multiwfn software?

Last edited by Mrfahim061 (2024-07-30 18:03:46)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Photoinduced Charge Transfer Analysis

You can use hole-electron analysis in Multiwfn, see Section 3.21.1 of Multiwfn manual for introduction and Section 4.18.1 for example.

Mrfahim061

Member

Registered: 2024-07-30

Posts: 4

Re: Photoinduced Charge Transfer Analysis

Thank you very much for your response.

Mrfahim061

Member

Registered: 2024-07-30

Posts: 4

Re: Photoinduced Charge Transfer Analysis

Sir, as you previously mentioned, I followed 'Section 3.21.1' and 'Section 4.18.1' for plotting the Photo-Induced Electron Transfer (PET) analysis diagram. However, this procedure only provides a map and does not include the energy state transition figure as illustrated in the attached diagram. I would greatly appreciate it if you could specify which software is used to generate such diagrams.

Additionally, I have another query regarding the Charge Decomposition Analysis (CDA) diagram in Multiwfn. These diagrams often include energy levels indicated in blue. Is it possible to plot the CDA diagram without displaying these energy values?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Photoinduced Charge Transfer Analysis

Sir, as you previously mentioned, I followed 'Section 3.21.1' and 'Section 4.18.1' for plotting the Photo-Induced Electron Transfer (PET) analysis diagram. However, this procedure only provides a map and does not include the energy state transition figure as illustrated in the attached diagram. I would greatly appreciate it if you could specify which software is used to generate such diagrams.

Additionally, I have another query regarding the Charge Decomposition Analysis (CDA) diagram in Multiwfn. These diagrams often include energy levels indicated in blue. Is it possible to plot the CDA diagram without displaying these energy values?

https://i.postimg.cc/BXfpBBTq/Screenshot-2024-07-30-210852.jpg
https://i.postimg.cc/8sdGHw24/dislin.png

The energy level diagram was plotted manually by the authors (using such as powerpoint), not generated by Multiwfn.

Choose option "6 Disable labelling orbital indices" then replot.

Mrfahim061

Member

Registered: 2024-07-30

Posts: 4

Re: Photoinduced Charge Transfer Analysis

Thank you very much for your response.