├── .gitignore ├── README.md ├── converter.py ├── run.py └── tests ├── cartesian ├── Fe2CO9.dat ├── benzene.dat ├── bromo-chloro-fluoro-methane.dat ├── cholesterol.dat ├── ethanol.dat └── methane.dat ├── output ├── Fe2CO9-cartesian.dat ├── Fe2CO9-zmatrix.dat ├── benzene-cartesian.dat ├── benzene-zmatrix.dat ├── bromo-chloro-fluoro-methane-cartesian.dat ├── bromo-chloro-fluoro-methane-zmatrix.dat ├── cholesterol-cartesian.dat ├── cholesterol-zmatrix.dat ├── ethanol-cartesian.dat ├── ethanol-zmatrix.dat ├── methane-cartesian.dat └── methane-zmatrix.dat ├── test_zmatrix.py └── zmatrix ├── Fe2CO9.dat ├── benzene.dat ├── bromo-chloro-fluoro-methane.dat ├── cholesterol.dat ├── ethanol.dat └── methane.dat /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jevandezande/zmatrix/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: 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