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[求助]
求助，用MS求过渡态出现收敛错误，不知道怎么解决
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Message: DMol3 job failed Error: DMol3 exiting Message: License checkin of MS_dmol successful Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart ... Calling mpi_abort ... DMol3.pl message: DMol3 job finished in 0 hr 4 min 55 sec. |
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2楼2017-05-16 11:29:10
3楼2022-10-06 17:19:29