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PTEROSOR
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QuAcK
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https://github.com/pfloos/quack
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2024-12-24 21:33:45 +01:00
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b7475c58cf
QuAcK
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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
huckel guess
2019-09-20 22:28:01 +02:00
2 7 7 0 0
inital commit for quack
2019-02-07 22:49:12 +01:00
# Znuc x y z
huckel guess
2019-09-20 22:28:01 +02:00
N 0. 0. 0.
N 0. 0. 2.7
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