用MS DMol3 优化过渡态一直不收敛是什么原因
outmol 文件显示错误提示是这么说的
Error: SCF iterations not converged in 2000 iterations
DELTE =  -5.000000000000000E-003

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
麻烦各位大神可以指点迷津 感谢
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