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[求助]
dmo3过渡态搜索报错求指教
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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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