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quack/input/molecule.xyz

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scaling of N-centered
2020-09-29 09:43:01 +02:00
2
examples
2020-01-17 17:35:40 +01:00
scaling of N-centered
2020-09-29 09:43:01 +02:00
H 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.7408481486
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