重组能计算遇到的问题

sxkl

Kalinite 发表于 2022-3-28 09:13
其实Gaussian本身就可以输出shift vector，几乎没什么耗时。对于G16 C.01：然后自己写个脚本提取一下force  ...

老师你好，我这边用你这个方法计算然后显示错误，可以给看看是什么原因吗？？？附件是计算输出结果
%nprocshared=6
%mem=10GB
%oldchk=D:\Desktop\HR\S0_freq.chk
%chk=D:\Desktop\HR\HR.chk
#p geom=allcheck freq(readfc,fcht,readfcht,intmode) IOp(7/75=-1)

initial=source=chk final=source=chk spectroscopy=onephotonemission print=matrix=(huangrhys,JK)

D:\Desktop\HR\S1_freq.chk
D:\Desktop\HR\S0_freq.chk


Severe Error Message # 2070
The processing of the last link ended abnormally.All processing has been aborted. The output file will now open. Pleasesee the end of the output file for additional information.