标题: ORCA报错求助 [打印本页] 作者Author: qazwer 时间: 2019-11-18 23:23 标题: ORCA报错求助 ORCA finished by error termination in SCF
Calling Command: mpiexec -np 12 C:\orca\orca420\orca_scf_mpi.exe MesDIFeCOD.gbw b MesDIFeCOD
Check for SCF-logfiles
[file orca_main/maingopt.cpp, line 1376]: ORCA finished with an error in the energy calculation