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#1 2022-10-31 15:33:48
- radovanh
- Member
- Registered: 2022-10-31
- Posts: 1
interfragment charge transfer during electron excitation (IFCT)
Hello
I have used Multiwfn according 4.18.16 Plot charge-transfer spectrum and calculate major characters
of all excited states... and analyzed TD-DFT calculations using IFCT from ORCA.
The information I am missing how Multiwfn calculate intensity of electronic transition at given wavelength?
How do you calculate molar absorption coefficient?
Thank you in advance for your reply
R.
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#2 2022-10-31 23:46:20
Re: interfragment charge transfer during electron excitation (IFCT)
IFCT is not a method for analyzing intensity. The intensity of various electronic excitations is directly given by TDDFT calculation of ORCA.
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