sobereva 发表于 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

谢谢老师

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
Desktop.rar (1.5 MB, 下载次数 Times of downloads: 3)

2022-11-25 01:44 上传 Uploaded

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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

结果很合理