ORCA频率计算出错

dmg123

我用ORCA计算29个原子（阳离子含有锕系离子）的几何优化、频率，输入文件：
%pal
nprocs 12
end
%MaxCore 500
%scf print[p_mos] 1 end
! PBE Opt Freq ZORA ZORA-TZVPP SARC/J
*xyz +2 1
.......
几何优化过程顺利走完，但在频率计算过程中，出现如下错误：

Warning    : ERROR CODE RETURNED FROM CP-SCF PROGRAM
Codes      : res=1,cmd=RUN_CPSCF
Consequence: aborting the Z-vector calculation
Please check usio.proc10.cpout for details

[file orca_scfhess/scfhess2.cpp, line 1990]: Error (ORCA_SCFHESS): Solution of the CP-SCF equations failed.
[file orca_scfhess/scfhess2.cpp, line 1990]: Error (ORCA_SCFHESS): Solution of the CP-SCF 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: [[9641,1],10]
  Exit code:    125
--------------------------------------------------------------------------

ORCA finished by error termination in SCF Hessian
Calling Command: mpirun -np 12  /home/lab/software/orca401/orca_scfhess_mpi usio.scfhess.inp
[file orca_tools/qcmsg.cpp, line 432]:
  .... aborting the run

[file orca_tools/qcmsg.cpp, line 432]:
  .... aborting the run
请教各位老师如何解决？

sobereva

如果当前设置算任何体系的频率都不成功，就甭用了，改成用赝势基组算

dmg123

sobereva 发表于 2019-1-8 23:44
如果当前设置算任何体系的频率都不成功，就甭用了，改成用赝势基组算

谢谢老师，之前用这个设置算过含有锕系元素其他体系可以算出频率的

sobereva

ORCA算Hessian没Gaussian稳，去ORCA官方论坛问吧

dmg123

sobereva 发表于 2019-1-9 22:13
ORCA算Hessian没Gaussian稳，去ORCA官方论坛问吧

谢谢老师

XxxXOO

dmg123 发表于 2019-1-10 09:51
谢谢老师

您好，您问题解决了吗？我也遇到了类似的问题，我想问一下怎么解决的还记得吗？

sobereva

XxxXOO 发表于 2025-5-7 10:25
您好，您问题解决了吗？我也遇到了类似的问题，我想问一下怎么解决的还记得吗？

倘若遇到报错，直接提供完整输入输出文件便于别人检查

注意看此帖http://bbs.keinsci.com/thread-30011-1-1.html