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北京石油化工学院2026年研究生招生接收调剂公告
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Zion Chung

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[求助] 计算过渡态总是失败,显示 QST cycle limit reached

老师们好,我在使用MS中doml3模块进行蒽醌硝化过渡态搜索时遇到错误,求老师们帮助,使用的函数为B3LYP,已经将SCF循环设置为20000,选上了use preconditioner,smearing值改为了0.05,其他值设置均为默认值,文件报错如下:
============================================================================
     Summary of TS calculation
     Energy of reactant           :      -1027.4407252 Ha
     Energy of product            :      -1027.4858760 Ha
     Energy of intermediate       :      -1027.2420674 Ha
     Location of intermediate     :            0.27485
     Energy of reaction           :            -28.332 kcal/mol
=============================================================================

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 ...
Errors from parallel task 8:
Error: Transition state search failed
       QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 9:
Error: Transition state search failed
       QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 10:
Error: Transition state search failed
       QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 11:@smutao
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