报错提示是：ORCA finished by error termination in SCF。麻烦各位老师看一下是什么原因，节点的 CPU（...
ORCA finished by error termination in CASSCF Calling Command: /work/home/ac5qzwfvnn/orca503/orca...
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC ...
CASSCF输入文件为：! BLYP D3 def2-SVP def2/J noautostart miniprint nopop %maxcore 4096 %pal ...
ORCA finished by error termination in GTOInt Calling Command: mpirun -np 8 /public/home/soft/...
0.3优化激发态两分子复合物的S1min时，报错“ORCA finished by error termination in CASSCF”...
ORCA finished by error termination in CASSCF Calling Command: mpirun -np 24 /public1/home/sch...
ORCA finished by error termination in CIS Calling Command: mpirun -np 8 /export/home/test/app...
设置多核并行计算时候报错 ORCA finished by error termination in SCF Calling Command: mpirun -np 8...
ORCA finished by error termination in SCF Calling Command: mpiexec -np 10 d:\orca\orca_scf_mpi.exe a1.gbw b [file orca_tools/qcmsg.cpp, line 432]: ... aborting the run这是out文件。不好意思啊,刚接触ORCA。很多都不懂,看手册也有点懵,麻烦帮忙看一下:)回复...