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    #1 Multiwfn and wavefunction analysis Negative sign of orbital overlap 2020-03-11 19:49:28

    fnunez
    Replies: 1

    I′ve been working on some calculations of organic molecules, trying to obtain the orbital overlap between two fragments. However, for some dimers the overlap is negative (e.g. -0.15 in one case, but for other cases 0.15  and 0.16). What′s the importance of this sign ? Or we just to worry about the absolute value (0.15, 0.15 and 0.16) of the overalp?

    Thanks for your help

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