Multiwfn forum / Photoinduced Charge Transfer Analysis

Re: Photoinduced Charge Transfer Analysis

dummy@example.com (Mrfahim061) — Sat, 16 Nov 2024 11:21:18 +0000

Thank you very much for your response.

Re: Photoinduced Charge Transfer Analysis

dummy@example.com (sobereva) — Sat, 16 Nov 2024 08:19:32 +0000

Mrfahim061 wrote:

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.

Re: Photoinduced Charge Transfer Analysis

dummy@example.com (Mrfahim061) — Fri, 15 Nov 2024 16:38:30 +0000

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?

Re: Photoinduced Charge Transfer Analysis

dummy@example.com (Mrfahim061) — Tue, 06 Aug 2024 04:25:59 +0000

Thank you very much for your response.

Re: Photoinduced Charge Transfer Analysis

dummy@example.com (sobereva) — Tue, 30 Jul 2024 18:47:00 +0000

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.

Photoinduced Charge Transfer Analysis

dummy@example.com (Mrfahim061) — Tue, 30 Jul 2024 17:55:00 +0000

Dear Prof. Tian Lu,

How can I perform this analysis using Multiwfn software?