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PTEROSOR
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QuAcK
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https://github.com/pfloos/quack
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QuAcK
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examples
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molecule.H2
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removing examples
2019-03-19 10:19:41 +01:00
# nAt nEl nEla nElb nCore nRyd
2 2 1 1 0 0
removing examples
2019-03-19 10:18:03 +01:00
# Znuc x y z
H 0. 0. -0.7
H 0. 0. +0.7
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