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LCPQ
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quack
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https://github.com/pfloos/quack
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ff82232fe5
quack
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input
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molecule
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UHF is working
2019-03-19 11:21:34 +01:00
# nAt nEla nElb nCore nRyd
script for scan
2019-09-22 22:22:52 +02:00
2 1 1 0 0
inital commit for quack
2019-02-07 22:49:12 +01:00
# Znuc x y z
script for scan
2019-09-22 22:22:52 +02:00
H 0. 0. 0.
fix bug in printing qsGW energy after BSE
2019-09-23 13:31:01 +02:00
H 0. 0. 2.4
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