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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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input
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molecule
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UHF is working
2019-03-19 11:21:34 +01:00
# nAt nEla nElb nCore nRyd
ECMD
2019-07-15 12:07:54 +02:00
1 5 5 0 0
inital commit for quack
2019-02-07 22:49:12 +01:00
# Znuc x y z
ECMD
2019-07-15 12:07:54 +02:00
Ne 0.0 0.0 0.0
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