各位老师,。
我是个小萌新,大佬们好,在学习使用ORCA, 我的输入文件: ! PBE Def2-TZVP TightSCF SlowConv %MaxCore 2500 %pal nprocs 12 end %eprnmr gtensor 1 end * xyz -1 2 ... ... * 输出文件报错: !!! ERROR (ORCA_MAIN): For parallel runs !!! !!! ORCA has to be called with full pathname !!! [file orca_tools/qcsys.cpp, line 41]: 寻求大家的帮助,谢谢! , line 41]: 我已经安装了MSMPI的本体和SDK,以下是CMD写入的情况: orca C:\Orca\Ni\Ni.inpNi.out !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! [file orca_tools/qcsys.cpp,但在并行上出现问题。