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Re: Difference between CDA(16) and Electron excitation analysis(18)

dummy@example.com (sobereva) — Thu, 23 Nov 2023 20:36:47 +0000

IFCT is mainly used to quantify amount of electron transfer between fragments. Heat map of charge transfer matrix illustrated in Section 4.18.8.2 of manual is mainly used to intuitively and visually examine electron transfer between all atoms in terms of a single map.

Re: Difference between CDA(16) and Electron excitation analysis(18)

dummy@example.com (shaun) — Thu, 23 Nov 2023 00:39:50 +0000

sobereva wrote:

Dear Suhyun Park,
1 It is correct.
2 IFCT is a very intuitive and robust way of quantifying amount of electron transfer between specific fragments due to electron excitation.
Best regards,
Tian

I am really sorry for the hassle. I didn't ask the second question very well.

I think the fragment analysis (heat map) in 4.18.1 and IFCT have the same theoretical background. Then can I consider that IFCT gives a more intuitive understanding of electron transfer?

Re: Difference between CDA(16) and Electron excitation analysis(18)

dummy@example.com (shaun) — Mon, 13 Nov 2023 04:57:09 +0000

Thank you so much for your kind and quick reply!

I am very appreciate your contribution to PChem field with your Multiwfn.

Re: Difference between CDA(16) and Electron excitation analysis(18)

dummy@example.com (sobereva) — Sun, 12 Nov 2023 14:04:22 +0000

Dear Suhyun Park,

1 It is correct.

2 IFCT is a very intuitive and robust way of quantifying amount of electron transfer between specific fragments due to electron excitation.

Best regards,

Tian

Difference between CDA(16) and Electron excitation analysis(18)

dummy@example.com (shaun) — Sun, 12 Nov 2023 12:44:46 +0000

Hello, I'm Suhyun Park, a graduate chemistry student at Gwangju Institute of Science and Technology in Korea.

First of all, I want to say thank you very much for producing and sharing wonderful software.

1. It may sound like a stupid question because I'm not major in theory, but from the manual you gave me, function 16 (CDA) is suitable for charge transfer analysis of the Ground State Complex and function 18 (Electron excitation analysis) is suitable for charge transfer analysis of the Excited State Complex. Do you think what I understand is correct?

2. And I read 3.21.8 and 4.18.8, basically the same theory foundation, but should I understand the IFCT method as the intuitive method you developed?

Thank you.

Sincerely,
Suhyun Park