|
|
第一次跑IRC设置了前后各40个点,并且正常结束了,总共有81帧,觉得还没有跑到反应两端,
于是想往两侧分别再加40个点,输入文件关键词:#p irc=(calcall,maxpoints=80,restart) b3lyp/6-311g(d,p)
但是出现了如下报错:
Calculating another point on the path.
Point Number 42 in FORWARD path direction.
Using LQA Reaction Path Following.
LQA: T_Est iteration completed in 2 iterations.
PESDtA: IPath= 1 IPoint= 42 Max Points= 41
PESDtA: Invalid IPoint.
Error termination via Lnk1e in /work/share/ac0i6ytcwi/apps/G16/g16/l123.exe at Sun Mar 3 22:54:53 2024.
Job cpu time: 1 days 22 hours 42 minutes 57.2 seconds.
Elapsed time: 0 days 0 hours 44 minutes 28.7 seconds.
File lengths (MBytes): RWF= 10268 Int= 0 D2E= 0 Chk= 138 Scr= 1
在Gaussian 常见报错及解决方法;新手求助报错时的注意事项 - 量子化学 (Quantum Chemistry) - 计算化学公社 (keinsci.com)一文中没有找到该错误,有没有大佬遇到过?
恳请赐教
|
|