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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?
Thank you so much! I admire your depth of knowledge and kindness.
This software seems to be really useful, I'll be sure to cite it with good results, thanks!
Thank you so much for your kind reply!
I think 4-4(value of orbital wave function) then picking HOMO seems appropriate for it. but it could be just not electron density of HOMO but 'value' of HOMO. If I wanted to see the distribution of electrons occupying a particular orbital (i.e. HOMO), could I just square the value I got directly above it to get 'HOMO distribution'(which wouldn't actually be the electron distribution, but would still be proportional to the value I squared)?
Thank you as always for your kindness and knowledge and for this software you have created!
Maybe I could rephrase the question a bit and use multwfn to draw contour plots for a specific plane in a specific MO(i.e. HOMO) and export the raw data for that?
Dear Multiwfn Community,
I am Suhyun Park, a graduate student studying Exciplex in Korea.
I tried to explain the change in PET (Photoinduced Electron Transfer) quenching rate due to the change in donor through calculation.
At first, I tried to explain it with the charge distribution of donors, but I thought it was not appropriate because the electrons that actually participate in PET are the electrons in the HOMO of the donor in the GS state. So I want to check how widely the charge distribution of the HOMO is distributed in the direction of the acceptor approaching.
Can anyone recommend an appropriate MULTIWFN function to make these calculations?
Thank you,
Sincerely,
Suhyun Park
Thank you so much for your kind and quick reply!
I am very appreciate your contribution to PChem field with your Multiwfn.
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
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