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Zion Chung新虫 (初入文坛)
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[求助]
计算过渡态总是失败，显示 QST cycle limit reached
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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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