PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2025-05-06 23:24:58 +02:00
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1,591 Commits 5 Branches 1 Tag
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6 Commits

Author SHA1 Message Date
lburth
8c747ae9a1 cleaned cap things 2025-04-30 11:34:06 +02:00
Loris Burth
4fe5be29bf Added cap data and integrals for C2H2 and CO2 2025-04-22 10:52:14 +02:00
Loris Burth
39a06a137d fixed geom and printcRG0W0 2025-03-25 13:38:10 +01:00
Loris Burth
ff9c408f0e Modification in data passing 2025-03-20 17:40:47 +01:00
Loris Burth
f936f64e96 Cap integrals + cG0W0@RHF done (not tested yet) 2025-03-19 17:01:35 +01:00
Loris Burth
c80aabeab6 wip : arrange basis set mess and make pyopencap work for bigger basis sets 2025-03-19 15:41:03 +01:00