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标题: 用TURBOMOLE优化激发态结构一直报错 [打印本页]

作者
Author: DUNING 时间: 2019-3-19 17:39
标题: 用TURBOMOLE优化激发态结构一直报错

用TURBOMOLE优化激发态结构，优化几圈后报错
ERROR: your energy calculation did not converge !!
   Possible reasons:
   - not enough iterations: increase the max. number of SCF iterations
      i.e. $scfiterlimit
      and check your occupation.
   - because of wrong input like starting an RI calculation
      without having switched on RI
   - missing input (basis set, auxiliary basis set, MOs, ..)
Check job.last and job.<number> for more detailed error output
然后我在control文件中将$scfiterlimit    设为  300
再次提交后，SCF迭代收敛，但是又报错
Reference state is non-real unstable
egrad ended abnormally
egrad ended abnormally
现在应该怎么办呢？

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