求助：优化含镱（III）配合物遇到的不能收敛并异常中断的现象

ekidona

具体情况：我在跑一个含镱（III）配合物的优化任务，输入文件为：
!  B3LYP  D4  DEF2-TZVP  OPT

%pal nprocs 14 end
%maxcore 1300

* xyz 0 2
   <原子坐标>
程序异常中断后打开.out文件查看发现，SCF未能收敛（原文是：”SCF NOT CONVERGED AFTER 1630 CYCLES“）。接下来（直至.out文件末尾）的输出内容如下：
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 7]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 12]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 1]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 11]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 13]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 2]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 3]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 4]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 6]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 8]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 0]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 10]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 5]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 9]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here

job aborted:
[ranks] message

[0-3] process exited without calling finalize

[4] terminated

[5-6] process exited without calling finalize

[7] terminated

[8] process exited without calling finalize

[9-10] terminated

[11-13] process exited without calling finalize

---- error analysis -----

[0-3,5-6,8,11-13] on FURINA
C:\ORCA_6.1.1\orca_leanscf_mpi.exe ended prematurely and may have crashed. exit code 0xc0000409

---- error analysis -----

ORCA finished by error termination in LEANSCF
Calling Command: mpiexec -np 14  C:\ORCA_6.1.1\orca_leanscf_mpi.exe paper_3.gbw paper_3
[file orca_tools/qcmsg.cpp, line 394]:
  .... aborting the run

此外，在输出文件所在的文件夹中，ORCA还给了<输入文件的名字>_atom70.bibtex/out/property.txt/densities/densitiesinfo系列文件，这些文件我从未在跑其它任务时遇到过。

我想请教的问题是：
1. 自洽场未收敛是因为引入了镱且基组选择不恰当吗？如是，应该怎么更改？
2. 这个输出文件中的内容是什么意思？除了自洽场未收敛还表明了有什么其它的错误吗？
3. 为什么会出现_atom70系列的文件？

sobereva

照常解决SCF不收敛就完了，解决思想、相关讨论参考
解决SCF不收敛问题的方法
http://sobereva.com/61

当前基组用得没有不合理。基组是否合理和SCF是否容易收敛没必然关系。

ekidona

sobereva 发表于 2026-4-12 11:04
照常解决SCF不收敛就完了，解决思想、相关讨论参考
解决SCF不收敛问题的方法
http://sobereva.com/61

十分感谢您的解答！