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我要早毕业

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在线: 2.7小时
虫号: 26202830
注册: 2021-04-14
专业: 燃烧学

[求助] dmo3过渡态搜索报错求指教

dmol3 反应路径过渡态搜索总报错是什么原因？求指教
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 2:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 3:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 4:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 5:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 6:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 7:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...

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