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LCPQ
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quack
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https://github.com/pfloos/quack
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150b669953
quack
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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
check BSE
2020-03-13 09:49:08 +01:00
2 7 7 0 0
inital commit for quack
2019-02-07 22:49:12 +01:00
# Znuc x y z
check BSE
2020-03-13 09:49:08 +01:00
C 0. 0. 0.
O 0. 0. 2.134
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