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nci_calculations

Scripts for generating inputs for nci calculations and for submitting them in CRITIC2 software.

  1. With the .CUBE scripts in hands, fill the nci.py file.
  2. Run nci.py file
  3. Copy the script_critic2.sh and script_nci.sh files to the dir /nci_calculations
  4. Run the script_nci.sh inside the /nci_calculations

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