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LCPQ
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quack
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a13ab94a52
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
debug pCCD
2020-03-22 15:20:42 +01:00
1 5 5 0 0
inital commit for quack
2019-02-07 22:49:12 +01:00
# Znuc x y z
debug pCCD
2020-03-22 15:20:42 +01:00
Ne 0.0 0.0 0.0
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