This project forked from vilab-tartu/xps
Theoretical XPS plotting
Theoretical XPS plotting
DDEC_XPS.y Create a carbons' XPS spectra from a given DDEC6 analysis input file. Use example: python DDEC_XPS.py -i DDEC6_even_tempered_net_atomic_charges.xyz -c 1 Arguments: -i Input DDEC file for calculating spectra. -c The index of alkylic carbon in .xyz coordinates (The first atom in .xyz is 0, second 1....)
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