LCPQ/quack
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Code Releases Activity
quack/mol
History
Antoine Marie 545b5fb5e2 trying to fix diverging version
2023-06-30 16:47:26 +02:00
..
2T.xyz
2T geometry
2022-11-29 14:50:23 +01:00
acetaldehyde.xyz
xyz files
2020-10-12 14:30:00 +02:00
acetone.xyz
xyz files
2020-10-12 14:30:00 +02:00
acetylene.xyz
xyz files
2020-10-12 14:30:00 +02:00
acrolein.xyz
xyz files
2020-10-12 14:30:00 +02:00
allyl.xyz
xyz files
2020-10-12 14:30:00 +02:00
ammonia.xyz
xyz files
2020-10-12 14:30:00 +02:00
Ar.xyz
xyz files
2020-10-12 14:30:00 +02:00
aza-naphthalene.xyz
fix bug
2021-10-26 11:42:50 +02:00
B.xyz
xyz files
2020-10-12 14:30:00 +02:00
Be.xyz
xyz files
2020-10-12 14:30:00 +02:00
bef.xyz
xyz files
2020-10-12 14:30:00 +02:00
beh.xyz
xyz files
2020-10-12 14:30:00 +02:00
benzene.xyz
qsGF2
2021-03-05 22:34:48 +01:00
benzoquinone.xyz
fix bug
2021-10-26 11:42:50 +02:00
BeO.xyz
BeO
2022-11-29 16:01:02 +01:00
beryllium.xyz
xyz files
2020-10-12 14:30:00 +02:00
bh2.xyz
xyz files
2020-10-12 14:30:00 +02:00
butadiene.xyz
UG0F2
2021-03-08 17:00:05 +01:00
C.xyz
xyz files
2020-10-12 14:30:00 +02:00
carbon_dimer.xyz
clean up basis sets
2020-10-26 14:52:11 +01:00
carbon_monoxide.xyz
safer but slower orthogonalization in pp-RPA
2021-10-21 22:40:20 +02:00
carbon_trimer.xyz
xyz files
2020-10-12 14:30:00 +02:00
carbonylfluoride.xyz
xyz files
2020-10-12 14:30:00 +02:00
ccl2.xyz
xyz files
2020-10-12 14:30:00 +02:00
cclf.xyz
xyz files
2020-10-12 14:30:00 +02:00
cf2.xyz
xyz files
2020-10-12 14:30:00 +02:00
ch3.xyz
xyz files
2020-10-12 14:30:00 +02:00
ch.xyz
working on qsUGW
2020-10-21 12:09:18 +02:00
cn.xyz
xyz files
2020-10-12 14:30:00 +02:00
cno.xyz
xyz files
2020-10-12 14:30:00 +02:00
co+.xyz
xyz files
2020-10-12 14:30:00 +02:00
con.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyanoacetylene.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyanoformaldehyde.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyanogen.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyclopentadiene.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyclopentadienethione.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyclopentadienone.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyclopropene.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyclopropenethione.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyclopropenone.xyz
xyz files
2020-10-12 14:30:00 +02:00
diacetylene.xyz
xyz files
2020-10-12 14:30:00 +02:00
diazirine.xyz
xyz files
2020-10-12 14:30:00 +02:00
diazomethane.xyz
xyz files
2020-10-12 14:30:00 +02:00
difluorodiazirine.xyz
xyz files
2020-10-12 14:30:00 +02:00
dinitrogen.xyz
fix print in CCSD
2021-11-06 14:36:54 +01:00
ethylene.xyz
qsGW
2021-06-25 10:19:42 +02:00
f2bo.xyz
xyz files
2020-10-12 14:30:00 +02:00
f2bs.xyz
xyz files
2020-10-12 14:30:00 +02:00
F.xyz
xyz files
2020-10-12 14:30:00 +02:00
formaldehyde.xyz
correct a few bugs in ppBSE
2022-08-17 16:53:59 +02:00
formamide.xyz
xyz files
2020-10-12 14:30:00 +02:00
formylfluoride.xyz
xyz files
2020-10-12 14:30:00 +02:00
furan.xyz
bug fix in qsUGW
2020-11-03 21:47:57 +01:00
glyoxal.xyz
xyz files
2020-10-12 14:30:00 +02:00
h2bo.xyz
xyz files
2020-10-12 14:30:00 +02:00
h2po.xyz
xyz files
2020-10-12 14:30:00 +02:00
h2ps.xyz
xyz files
2020-10-12 14:30:00 +02:00
H.xyz
xyz files
2020-10-12 14:30:00 +02:00
hccl.xyz
xyz files
2020-10-12 14:30:00 +02:00
hcf.xyz
xyz files
2020-10-12 14:30:00 +02:00
hco.xyz
xyz files
2020-10-12 14:30:00 +02:00
hcp.xyz
xyz files
2020-10-12 14:30:00 +02:00
He.xyz
xyz files
2020-10-12 14:30:00 +02:00
hexatriene.xyz
xyz files
2020-10-12 14:30:00 +02:00
hoc.xyz
xyz files
2020-10-12 14:30:00 +02:00
hpo.xyz
xyz files
2020-10-12 14:30:00 +02:00
hps.xyz
xyz files
2020-10-12 14:30:00 +02:00
hsif.xyz
xyz files
2020-10-12 14:30:00 +02:00
hydrogen_chloride.xyz
safer but slower orthogonalization in pp-RPA
2021-10-21 22:40:20 +02:00
hydrogen_sulfide.xyz
xyz files
2020-10-12 14:30:00 +02:00
imidazole.xyz
xyz files
2020-10-12 14:30:00 +02:00
isobutene.xyz
xyz files
2020-10-12 14:30:00 +02:00
ketene.xyz
xyz files
2020-10-12 14:30:00 +02:00
Li.xyz
xyz files
2020-10-12 14:30:00 +02:00
maleimide.xyz
xyz files
2020-10-12 14:30:00 +02:00
methanimine.xyz
xyz files
2020-10-12 14:30:00 +02:00
methylenecyclopropene.xyz
xyz files
2020-10-12 14:30:00 +02:00
N.xyz
xyz files
2020-10-12 14:30:00 +02:00
naphthalene.xyz
xyz files
2020-10-12 14:30:00 +02:00
nco.xyz
xyz files
2020-10-12 14:30:00 +02:00
Ne.xyz
xyz files
2020-10-12 14:30:00 +02:00
nh2.xyz
xyz files
2020-10-12 14:30:00 +02:00
nitromethyl.xyz
xyz files
2020-10-12 14:30:00 +02:00
nitrosomethane.xyz
working on ppBSE@GT
2022-09-09 21:48:50 +02:00
nitroxyl.xyz
clean up basis sets
2020-10-26 14:52:11 +01:00
no.xyz
xyz files
2020-10-12 14:30:00 +02:00
O.xyz
xyz files
2020-10-12 14:30:00 +02:00
oh.xyz
xyz files
2020-10-12 14:30:00 +02:00
ph2.xyz
xyz files
2020-10-12 14:30:00 +02:00
phenol.xyz
working on ACFDT for T-matrix
2021-11-10 22:41:40 +01:00
propynal.xyz
xyz files
2020-10-12 14:30:00 +02:00
pyrazine.xyz
xyz files
2020-10-12 14:30:00 +02:00
pyridazine.xyz
xyz files
2020-10-12 14:30:00 +02:00
pyridine.xyz
xyz files
2020-10-12 14:30:00 +02:00
pyrimidine.xyz
xyz files
2020-10-12 14:30:00 +02:00
pyrrole.xyz
xyz files
2020-10-12 14:30:00 +02:00
sicl2.xyz
xyz files
2020-10-12 14:30:00 +02:00
silylidene.xyz
xyz files
2020-10-12 14:30:00 +02:00
streptocyanine-c1.xyz
xyz files
2020-10-12 14:30:00 +02:00
streptocyanine-c3.xyz
xyz files
2020-10-12 14:30:00 +02:00
streptocyanine-c5.xyz
xyz files
2020-10-12 14:30:00 +02:00
tetrazine.xyz
xyz files
2020-10-12 14:30:00 +02:00
thioacetone.xyz
xyz files
2020-10-12 14:30:00 +02:00
thioacrolein.xyz
xyz files
2020-10-12 14:30:00 +02:00
thioformaldehyde.xyz
xyz files
2020-10-12 14:30:00 +02:00
thiophene.xyz
xyz files
2020-10-12 14:30:00 +02:00
thiopropynal.xyz
xyz files
2020-10-12 14:30:00 +02:00
triazine.xyz
xyz files
2020-10-12 14:30:00 +02:00
vinyl.xyz
xyz files
2020-10-12 14:30:00 +02:00
water.xyz
update before antoine mess
2021-05-19 14:50:25 +02:00
Xe.xyz
xyz files
2020-10-12 14:30:00 +02:00