我用Multiwfn通过ETS-NOCV方法分析片段间的轨道相互作用得到能量数值特别负，sob老师说可能是输入文件的问题。我首先检查了片段与整体坐标的对应，应该没问题，因为不对应的话会有提示，无法进行下一步。接着确保波函数都是stable的，结果仍然没有改变，大家帮我看看到底哪里不对，感谢 作者Author: sobereva 时间: 2022-11-25 01:44
你的波函数文件有严重问题。我拿你的gjf重算了单点得到了fchk文件，毫无问题 (, 下载次数 Times of downloads: 2)
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点击下载Click to download
载入过程：
How many fragments do you want to define for NOCV analysis? e.g. 2
3
Input path of wavefunction file of fragment 1
For example, D:\ll\A-Rise.mwfn
C:\Users\Sobereva\Desktop\B3.fchk
Input path of wavefunction file of fragment 2
For example, D:\ll\A-Rise.mwfn
C:\Users\Sobereva\Desktop\NN.fchk
Input path of wavefunction file of fragment 3
For example, D:\ll\A-Rise.mwfn
C:\Users\Sobereva\Desktop\N2.fchk
Loading wavefunction information from C:\Users\Sobereva\Desktop\B3.fchk
Fragment 1, number of alpha and beta electrons: 8 7
Do you want to flip spin (exchange information of alpha and beta spins)? (y/n)
n