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quack/examples/molecule.OH
2020-10-13 21:10:49 +02:00

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# nAt nEla nElb nCore nRyd
2 5 4 0 0
# Znuc x y z
O 0.00000000 0.00000000 -0.10864763
H 0.00000000 0.00000000 1.72431679