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Generalized multifwn to work on different clusters
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# Configuration parameters | ||
input: ./jobs.in # Path to the input file | ||
dielectric: 1 # User defined dielectric | ||
ef: true # Run the EF workflow | ||
esp: false # Run the ESP workflow | ||
geometry_check: false # Run the geometry check workflow | ||
input: ./jobs.in # Path to the input file | ||
dielectric: 1 # User defined dielectric | ||
ef: true # Run the EF workflow | ||
esp: false # Run the ESP workflow | ||
geometry_check: false # Run the geometry check workflow | ||
multiwfn_module: "module load multiwfn/noGUI" # Module command to load Multiwfn | ||
multiwfn_path: "/opt/Multiwfn_3.7_bin_Linux_noGUI/Multiwfn" # Path to Multiwfn executable | ||
atmrad_path: "/opt/Multiwfn_3.7_bin_Linux_noGUI/examples/atmrad" # Path to the atom radius file |
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