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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: 1,468
    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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