Question

How to calculate ionization potential and electron affinity in dft using gaussian 09

Answer 1

Using Koopman's theorem, How I can calculate EA and IP directly from HOMO and LUMO energies. ... All Answers (3) Telluroformaldehyde and its derivatives: Structures, ionization potentials, electron affinities and singlet-triplet gaps of the X 2CTe and XYCTe (X,Y = H, F, Cl, Br, I and ...

Answer 2

By Koopman's theorem we can calculate EA and IP directly from HOMO and LUMO energies. When I go through internet, it was found that Koopman's theorem is useful only for HF? But I would like to calculate EA and IP using DFT using B3LYP method. Do you have any correction factor for converting HOMO and LUMO energies in DFT.