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LCPQ
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quack
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https://github.com/pfloos/quack
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2024-08-17 01:51:50 +02:00
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bf43db038e
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
done
2019-09-26 22:46:32 +02:00
2 7 7 0 0
inital commit for quack
2019-02-07 22:49:12 +01:00
# Znuc x y z
done
2019-09-26 22:46:32 +02:00
N 0. 0. 0.
N 0. 0. 2.0
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