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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 2019-09-14 07:53:23

    aditya
    Member
    Registered: 2019-09-14
    Posts: 1

    Charge transfer integral

    Please tell me the unit of charge transfer integral calculated via Multiwfn

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    #2 2019-09-14 10:16:21

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

    Re: Charge transfer integral

    Multiwfn cannot calculate charge transfer integral. I plan to write an individual code specific for calculating charge transfer integral via various methods.
    Note that when the unit of Multiwfn output is not explicitly mentioned, the unit is always a.u. (atomic unit)

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