LCPQ/quack
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quack/input/molecule.xyz

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examples
2020-01-17 17:35:40 +01:00
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more clean up
2020-03-11 17:55:42 +01:00
H 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.7403189714
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