用MS DMol3 優(yōu)化過渡態(tài)一直不收斂是什么原因
用MS DMol3 優(yōu)化過渡態(tài)一直不收斂是什么原因
outmol 文件顯示錯誤提示是這么說的
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
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我調(diào)大了，調(diào)到兩千也優(yōu)化不出來
我同時調(diào)大了smsaring和圈數(shù)，跑不出來
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