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各位老师好，我在使用STEOM-DLPNO-CCSD/def2-TZVP计算旋轨耦合矩阵元(SOC)时，遇到The EOM iterations have NOT converged报错，想问一下各位老师这个问题应该怎么解决。
体系是一个只有C、H、O的60多个原子的体系，关键词如下：
! STEOM-DLPNO-CCSD def2-TZVP RIJCOSX def2/J def2-TZVP/C tightSCF noautostart miniprint nopop
%maxcore 25000
%pal nprocs 64 end
%mdci
nroots 5
NDav 20
OThresh 0.001
VThresh 0.001
maxiter 200
printlevel 3
end
* xyz 0 1
[坐标]
*
报错信息如下：
--- The EOM iterations have NOT converged ---
EA STATE= 0: percentage singles 93.573
EA STATE= 1: percentage singles 93.416
EA STATE= 2: percentage singles 93.485
EA STATE= 3: percentage singles 93.750
EA STATE= 4: percentage singles 84.545
EA STATE= 5: percentage singles 93.578
EA STATE= 6: percentage singles 59.070
Warning: high double excitation character, excluding from the STEOM transformation
EA STATE= 7: percentage singles 93.655
Final no active EA roots: 8
[file orca_mdci/mdci_rhf_dlpno_eom.cpp, line 3742, Process 2]: Error (ORCA_MDCI): Solution of the EA=EOM-DLPNO-CCSD equations failed.
...
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
----------------------------------------------------------------------------------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[1651,1],3]
Exit code: 125
--------------------------------------------------------------------------
ORCA finished by error termination in MDCI
Calling Command: mpirun -np 64 [输入文件地址]
[file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run
[file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run
隔壁帖子里wzkchem5老师说 可能是虚轨道的活性空间不够大，因此我将maxiter设成了200，但是仍不收敛。这里是否是我理解有误？如果有误，请各位老师指正应该怎么设置关键词来增大活性空间，感谢！
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发表于 Post on 2025-10-31 15:41:45
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