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LCPQ
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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.HF
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clean up
2020-01-17 13:45:02 +01:00
# nAt nEla nElb nCore nRyd
2 5 5 0 0
removing examples
2019-03-19 10:18:03 +01:00
# Znuc x y z
clean up
2020-01-17 13:45:02 +01:00
F 0. 0. 0.000
H 0. 0. 1.733
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