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LCPQ
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quack
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https://github.com/pfloos/quack
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5441aa845a
quack
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input
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molecule
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singlet and triplet G0T0
2019-10-20 08:18:58 +02:00
# nAt nEla nElb nCore nRyd
bug print
2020-04-13 23:05:19 +02:00
2 1 1 0 0
inital commit for quack
2019-02-07 22:49:12 +01:00
# Znuc x y z
bug print
2020-04-13 23:05:19 +02:00
H 0.0 0.0 0.0
H 0.0 0.0 1.4
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