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PTEROSOR
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QuAcK
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https://github.com/pfloos/quack
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QuAcK
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molecule.N2
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huckel guess
2019-09-20 22:28:01 +02:00
# nAt nEla nElb nCore nRyd
eta parameter
2019-09-22 21:15:53 +02:00
2 7 7 4 0
removing examples
2019-03-19 10:18:03 +01:00
# Znuc x y z
huckel guess
2019-09-20 22:28:01 +02:00
N 0. 0. 0.
eta parameter
2019-09-22 21:15:53 +02:00
N 0. 0. 2.2
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