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    Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn

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    #1 2024-07-12 10:27:53

    sobereva
    Tian Lu (Multiwfn developer)
    From: Beijing
    Registered: 2017-09-11
    Posts: 2,011
    Website

    Two important updates on the function of exporting .47 file

    Multiwfn updated today has two important changes about exporting NBO .47 file:

    IMPROVEMENT: f-type spherical-harmonic basis functions have been supported in exporting NBO .47 file.

    BUG FIXED: The contraction coefficients of spherical-harmonic D shells in the .47 file exported by Multiwfn are all zero.

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