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Zion Chung新蟲 (初入文壇)
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[求助]
計(jì)算過渡態(tài)總是失敗，顯示 QST cycle limit reached
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老師們好，我在使用MS中doml3模塊進(jìn)行蒽醌硝化過渡態(tài)搜索時(shí)遇到錯(cuò)誤，求老師們幫助，使用的函數(shù)為B3LYP，已經(jīng)將SCF循環(huán)設(shè)置為20000，選上了use preconditioner，smearing值改為了0.05，其他值設(shè)置均為默認(rèn)值，文件報(bào)錯(cuò)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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