pwzhou 发表于 2023-1-16 10:40
你比较一下这个文件和其他可以正常运行文件的区别就知道了，你这个是明显的输入文件错误，请在opt之前加上  ...

感谢感谢

输入文件的关键词前面少了个“# ”

好像少个#

你比较一下这个文件和其他可以正常运行文件的区别就知道了，你这个是明显的输入文件错误，请在opt之前加上 #P , 变为#P opt freq ........

另外，请看Gaussian的说明书：https://gaussian.com/route/
#可是Gaussian的第一个关键词

The route section of a Gaussian job is initiated by a pound sign (#) as the first non-blank character of a line. The remainder of the section is in free-field format. For most jobs, all of the information can be placed on this first line, but overflow to other lines (which may but need not begin with a # symbol) is permissible. The route section must be terminated by a blank line.

If no keywords are present in the route section, the calculation defaults to HF/STO-3G SP.