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Abdullah

Member

Registered: 2021-01-28

Posts: 31

HOMO LUMO gap of open shell molecule

Hi,
How to calculate HOMO LUMO gap of open shell system? is it difference of α-HOMO and α-LUMO or difference of β-HOMO and β-LUMO?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,758

Website

Re: HOMO LUMO gap of open shell molecule

For open-shell systems, you should respectively discuss HOMO-LUMO gap for alpha and beta spins, see e.g. PHYSICAL REVIEW B, 77, 035411 (2008)

Abdullah

Member

Registered: 2021-01-28

Posts: 31

Re: HOMO LUMO gap of open shell molecule

Thanks professor