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quack/input/molecule

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singlet and triplet G0T0
2019-10-20 08:18:58 +02:00
# nAt nEla nElb nCore nRyd
added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options
2020-08-01 11:45:17 +02:00
2 1 1 0 0
inital commit for quack
2019-02-07 22:49:12 +01:00
# Znuc x y z
added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options
2020-08-01 11:45:17 +02:00
H 0. 0. 0.
H 0. 0. 1.4
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