(base) [train@localhost 生物碱]$ read -d '' keyword_opt << EOF
> ! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop TightSCF
> ! CPCM
> %cpcm
> SMD true
> SMDSolvent "WATER"
> end
> %maxcore $max_mem_per_core
> %pal nprocs $core_number end
> EOF
(base) [train@localhost 生物碱]$ echo $keyword_opt
! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop TightSCF ! CPCM %cpcm SMD true SMDSolvent "WATER" end %maxcore 3000 %pal nprocs 40 end


(base) [train@localhost 生物碱]$ keyword_opt="
> ! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop TightSCF
> ! CPCM
> %cpcm
> SMD true
> SMDSolvent "WATER"
> end
> %maxcore $max_mem_per_core
> %pal nprocs $core_number end
> "
(base) [train@localhost 生物碱]$ echo $keyword_opt
! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop TightSCF ! CPCM %cpcm SMD true SMDSolvent WATER end %maxcore 3000 %pal nprocs 40 end