Re: interfragment charge transfer during electron excitation (IFCT)

dummy@example.com (sobereva) — Mon, 31 Oct 2022 23:46:20 +0000

IFCT is not a method for analyzing intensity. The intensity of various electronic excitations is directly given by TDDFT calculation of ORCA.

interfragment charge transfer during electron excitation (IFCT)

dummy@example.com (radovanh) — Mon, 31 Oct 2022 15:33:48 +0000

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

Multiwfn forum / interfragment charge transfer during electron excitation (IFCT)

Re: interfragment charge transfer during electron excitation (IFCT)

interfragment charge transfer during electron excitation (IFCT)