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The program dftc.py calculates the DFT-C empirical correction for basis set superposition error within the def2-SVPD basis, given an .xyz file. The program can be run for a meta-GGA functional, e.g., via ./dftc.py file.xyz -level meta-gga. If the -level tag is omitted, the program defaults to GGA.
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Calculates the DFT-C correction for basis set superposition error.
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- Python 100.0%