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LCPQ
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quack
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https://github.com/pfloos/quack
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642a217564
quack
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examples
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molecule.H2
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basis correction
2019-07-09 16:17:10 +02:00
# nAt nEla nElb nCore nRyd
script for scan
2019-09-22 22:22:52 +02:00
2 1 1 0 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
H 0. 0. 0.
clean up ACFDT
2020-03-13 10:25:20 +01:00
H 0. 0. 2.3
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