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#1 2021-01-28 13:16:11

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?

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#2 2021-01-28 14:47:21

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,632
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)

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#3 2021-01-28 17:04:02

Abdullah
Member
Registered: 2021-01-28
Posts: 31

Re: HOMO LUMO gap of open shell molecule

Thanks professor

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