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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.HCl
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examples
2020-01-17 17:35:40 +01:00
# nAt nEla nElb nCore nRyd
nS
2020-01-22 09:20:18 +01:00
2 9 9 10 0
examples
2020-01-17 17:35:40 +01:00
# Znuc x y z
H 0. 0. 0.
Cl 0. 0. 3.4
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