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QuAcK/examples/molecule.H2O
2020-06-03 12:06:16 +02:00

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# nAt nEla nElb nCore nRyd
3 5 5 0 0
# Znuc x y z
O 0. 0. -0.13209669
H 0. 1.43152878 0.97970006
H 0. -1.43152878 0.97970006