上传较大文本型文件前记得先压缩作者Author: sky_lynn 时间: 2018-3-30 21:42
感谢sob老师指点，下次上传文件会注意。在把nosymm去掉后，任务可以运行，但是仍会出现以下字样：
Optimization normally converged
Note: Unable to locate "Input orientation:" field, load standard orientation instead
Energy = -1970.01617280 a.u.
The gau.out has been backed up to gau00001.out
mv: 无法获取'gau.chk' 的文件状态(stat): 没有那个文件或目录
The gau.chk has been backed up to gau00001.chk
Writing the converged geometry and energy to isomers.xyz
Wall clock time elapsed in this cycle: 19771s 作者Author: sobereva 时间: 2018-3-30 21:51
