Multiwfn forum

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

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.