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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check BSE
2020-03-13 09:49:08 +01:00
C 0.0000000000 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 1.1292642494
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