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quack/mol/h2.xyz

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xyz files
2020-10-12 14:30:00 +02:00
2
fix print in CCSD
2021-11-06 14:36:54 +01:00
H 0. 0. 0.
set Fermi energy to zero in pp
2021-12-13 11:40:16 +01:00
H 0. 0. 0.5
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