标题: 求助：ORCA进行结构优化时报错 [打印本页] 作者Author: BlinBlin 时间: 2025-10-15 13:57 标题: 求助：ORCA进行结构优化时报错 各位老师好：
我构建了几个质子化程度不同的壳聚糖结构，使用ORCA在B3LYP-D3(BJ)/def2-SVP级别下对结构进行优化，其他结构都正常完成计算，只有一个结构在计算时报了错。
请问是什么原因，改如何解决，其他算完的结构需要再重算一遍吗？
关键词如下：
! B3LYP/G D3 def2-SVP def2/J RIJCOSX tightopt noautostart miniprint nopop
%maxcore 5000
%pal nprocs 100 end
%geom Convergence tight end
%cpcm
smd true
SMDsolvent "water"
end
* xyz 8 1
C -0.84300000 0.59100000 1.20200000
H -0.49100000 0.76500000 2.24300000
O -2.17600000 0.14300000 1.27500000
（下略）
报错如下：
*****************************************************
* ERROR *
* SCF NOT CONVERGED AFTER 363 CYCLES *
*****************************************************
Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-08
Last Orbital Gradient ... 1.5902e+00 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.4759e-04
================================================================================
WARNING
Check your MOs and check whether a frozen core calculation is appropriate
MO 0 should be a O s core orbital but seems to be delocalized with a C s orbital (67.1% vs. 31.1%)
================================================================================
================================================================================
MOs in valence range (operator=0) identified as core orbitals.
Correct this by swapping MOs
MOs 111 and 52
done
================================================================================
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ERROR
This wavefunction IS NOT CONVERGED!
And it is 'too far' from meeting the convergence thresholds.
Aborting ...
Please restart calculation (with larger maxiter?)
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