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quack/input/molecule.xyz

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dynamic correction
2020-04-22 00:39:52 +02:00
3
examples
2020-01-17 17:35:40 +01:00
dynamic correction
2020-04-22 00:39:52 +02:00
H 0.6252942263 0.0000000000 -0.6211847152
N -0.2369489718 0.0000000000 -0.0189935632
O 0.1116547855 0.0000000000 1.1401783185
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