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PARAM_FILE_NAME FILENAME | |
Specify file that contains the SK_FILE names | |
This optional keyword cannot be repeated and it expects precisely one word. |
PARAM_FILE_PATH PATHNAME | |
Specify the directory with the DFTB parameter files | |
This optional keyword cannot be repeated and it expects precisely one word. | |
Default value: ./ |
SK_FILE A1 A2 FILENAME | |
Define parameter file for atom pair | |
This optional keyword can be repeated and it expects precisely 3 words. |
UFF_FORCE_FIELD FILENAME | |
Name of file with UFF parameters | |
This optional keyword cannot be repeated and it expects precisely one word. |
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