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    Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com

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    #1 2019-08-09 08:47:35

    pmcardle
    Member
    Registered: 2019-03-18
    Posts: 11

    plotting 3CHB or 3c4e bonds from NBO7W output

    I can use Multiwfn to plot NBOs from NBO7W output. The NBO7W has detected a 3c4e bond. Is there any way get a plot of this?

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    #2 2019-08-09 10:11:21

    sobereva
    Tian Lu (Multiwfn developer)
    From: Beijing
    Registered: 2017-09-11
    Posts: 1,468
    Website

    Re: plotting 3CHB or 3c4e bonds from NBO7W output

    It is in principle impossible. In NBO, the 3c-4e bond doesn't correspond to an orbital, but represented as resonance between A-B: C and A: B-C

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