过渡态搜索失败，原因是什么？如何避免？求助

QMMM萌

大神们帮我看看吧，产物和反应物都优化过的，原子也都是手动匹配检查过的，过渡态搜索失败和什么原因有关呢？

失败后的outmol文件末尾内容如下：
Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel
or modify/delete "Occupation  Thermal" in the input file.
You may also need to change spin or use symmetry.
Resubmit DMol3.
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Message: License checkin of MS_dsolid successful
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 2:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 3:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 4:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 5:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 6:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 7:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 8:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 9:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 10:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 11:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 12:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 13:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003
Errors from parallel task 14:
Error: SCF iterations not converged in  500 iterations
DELTE =  -5.000000000000000E-003

DMol3.pl message: DMol3 job finished in 21 hr 6 min 25 sec.

如果我提供的信息不好判断原因的话，请告知，我会上传其他文件或截图

含光君

你贴的报错前几行软件已经写清楚了：

Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel
or modify/delete "Occupation  Thermal" in the input file.
You may also need to change spin or use symmetry.

QMMM萌

含光君 发表于 2022-11-17 15:23
你贴的报错前几行软件已经写清楚了：

Message: SCF not converging. Choose larger smearin ...

非常感谢你的热心帮助，调大smearing我会，现在是0.005，我调整到0.01试试，那么还想再请教一下“modify/delete "Occupation  Thermal" in the input file”，在输入文件中修改或删除热占据，这句如何操作呀？

含光君

这行参数会在input文件里有（如图），但在windows提交界面确实找不到。



根据手册描述，Thermal是DMol3模块默认使用的Smearing方法，所以这里即使把它删掉也没用。
按我以往的经验，含比较多贵金属的体系，把Smearing调大后慢慢降低就有助于收敛。
而且有些体系应该适当添加溶剂模型。

QMMM萌

含光君 发表于 2022-11-17 21:14
这行参数会在input文件里有（如图），但在windows提交界面确实找不到。

明白了，感谢！