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shaun

Member

Registered: 2023-11-12

Posts: 7

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

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

Last edited by shaun (2023-11-12 13:24:38)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

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

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

shaun

Member

Registered: 2023-11-12

Posts: 7

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

Thank you so much for your kind and quick reply!

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

shaun

Member

Registered: 2023-11-12

Posts: 7

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

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?

Last edited by shaun (2023-11-23 00:40:11)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

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

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.