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march_happy Nov 9th, 2019 106 Never
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  1. (base) [train@localhost 生物碱]$ read -d '' keyword_opt << EOF
  2. > ! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop TightSCF
  3. > ! CPCM
  4. > %cpcm
  5. > SMD true
  6. > SMDSolvent "WATER"
  7. > end
  8. > %maxcore $max_mem_per_core
  9. > %pal nprocs $core_number end
  10. > EOF
  11. (base) [train@localhost 生物碱]$ echo $keyword_opt
  12. ! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop TightSCF ! CPCM %cpcm SMD true SMDSolvent "WATER" end %maxcore 3000 %pal nprocs 40 end
  13.  
  14.  
  15. (base) [train@localhost 生物碱]$ keyword_opt="
  16. > ! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop TightSCF
  17. > ! CPCM
  18. > %cpcm
  19. > SMD true
  20. > SMDSolvent "WATER"
  21. > end
  22. > %maxcore $max_mem_per_core
  23. > %pal nprocs $core_number end
  24. > "
  25. (base) [train@localhost 生物碱]$ echo $keyword_opt
  26. ! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop TightSCF ! CPCM %cpcm SMD true SMDSolvent WATER end %maxcore 3000 %pal nprocs 40 end
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