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mirror of https://github.com/pfloos/quack synced 2024-06-22 21:22:20 +02:00
quack/mol
Pierre-Francois Loos 7e633ed6da CAP integrals
2024-04-22 15:35:15 +02:00
..
BeH2 new molecules 2023-11-11 23:03:11 +01:00
GW20 new molecules 2023-11-11 23:03:11 +01:00
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 additional geometries 2024-01-18 22:31:16 +01:00
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
B2.xyz additional geometries 2024-01-18 22:31:16 +01:00
B2H6.xyz additional geometries 2024-01-18 22:31:16 +01:00
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 additional geometries 2024-01-18 22:31:16 +01:00
beryllium.xyz xyz files 2020-10-12 14:30:00 +02:00
BF.xyz additional geometries 2024-01-18 22:31:16 +01:00
bh2.xyz xyz files 2020-10-12 14:30:00 +02:00
BH3.xyz additional geometries 2024-01-18 22:31:16 +01:00
BN.xyz additional geometries 2024-01-18 22:31:16 +01:00
butadiene.xyz UG0F2 2021-03-08 17:00:05 +01:00
C.xyz xyz files 2020-10-12 14:30:00 +02:00
C2.xyz additional geometries 2024-01-18 22:31:16 +01:00
C2H2.xyz additional geometries 2024-01-18 22:31:16 +01:00
C2H3Cl.xyz additional geometries 2024-01-18 22:31:16 +01:00
C2H3F.xyz additional geometries 2024-01-18 22:31:16 +01:00
C2H4.xyz additional geometries 2024-01-18 22:31:16 +01:00
C2H4O.xyz additional geometries 2024-01-18 22:31:16 +01:00
C2H6O.xyz additional geometries 2024-01-18 22:31:16 +01:00
C3H6.xyz additional geometries 2024-01-18 22:31:16 +01:00
C3H8.xyz additional geometries 2024-01-18 22:31:16 +01:00
C4.xyz additional geometries 2024-01-18 22:31:16 +01:00
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
ch.xyz working on qsUGW 2020-10-21 12:09:18 +02:00
CH2O.xyz additional geometries 2024-01-18 22:31:16 +01:00
CH2O2.xyz additional geometries 2024-01-18 22:31:16 +01:00
ch3.xyz xyz files 2020-10-12 14:30:00 +02:00
CH4.xyz additional geometries 2024-01-18 22:31:16 +01:00
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 additional geometries 2024-01-18 22:31:16 +01:00
co+.xyz xyz files 2020-10-12 14:30:00 +02:00
CO2.xyz additional geometries 2024-01-18 22:31:16 +01:00
con.xyz xyz files 2020-10-12 14:30:00 +02:00
Cr2.xyz new molecules 2023-11-11 23:03:11 +01:00
CS.xyz additional geometries 2024-01-18 22:31:16 +01:00
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
F.xyz xyz files 2020-10-12 14:30:00 +02:00
F2.xyz additional geometries 2024-01-18 22:31:16 +01:00
f2bo.xyz xyz files 2020-10-12 14:30:00 +02:00
f2bs.xyz xyz files 2020-10-12 14:30:00 +02:00
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
H.xyz xyz files 2020-10-12 14:30:00 +02:00
H2.xyz CAP integrals 2024-04-22 15:35:15 +02:00
h2bo.xyz xyz files 2020-10-12 14:30:00 +02:00
H2O.xyz additional geometries 2024-01-18 22:31:16 +01:00
h2po.xyz xyz files 2020-10-12 14:30:00 +02:00
h2ps.xyz xyz files 2020-10-12 14:30:00 +02:00
H2S.xyz additional geometries 2024-01-18 22:31:16 +01:00
h3_triangle.xyz new molecules 2023-11-11 23:03:11 +01:00
H4.xyz new molecules 2023-11-11 23:03:11 +01:00
h6_triangle.xyz new molecules 2023-11-11 23:03:11 +01:00
h10_pyramid.xyz new molecules 2023-11-11 23:03:11 +01:00
h10_triangle.xyz new molecules 2023-11-11 23:03:11 +01:00
hccl.xyz xyz files 2020-10-12 14:30:00 +02:00
hcf.xyz xyz files 2020-10-12 14:30:00 +02:00
HCl.xyz additional geometries 2024-01-18 22:31:16 +01:00
HCN.xyz additional geometries 2024-01-18 22:31:16 +01:00
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 additional geometries 2024-01-18 22:31:16 +01:00
hexatriene.xyz xyz files 2020-10-12 14:30:00 +02:00
HF.xyz additional geometries 2024-01-18 22:31:16 +01:00
HN3.xyz additional geometries 2024-01-18 22:31:16 +01:00
hoc.xyz xyz files 2020-10-12 14:30:00 +02:00
HOOH.xyz additional geometries 2024-01-18 22:31:16 +01:00
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
KH.xyz additional geometries 2024-01-18 22:31:16 +01:00
Kr.xyz new molecules 2023-11-11 23:03:11 +01:00
Li.xyz xyz files 2020-10-12 14:30:00 +02:00
Li2.xyz additional geometries 2024-01-18 22:31:16 +01:00
LiCl.xyz additional geometries 2024-01-18 22:31:16 +01:00
LiF.xyz additional geometries 2024-01-18 22:31:16 +01:00
LiH.xyz additional geometries 2024-01-18 22:31:16 +01:00
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
MgF2.xyz additional geometries 2024-01-18 22:31:16 +01:00
MgO.xyz additional geometries 2024-01-18 22:31:16 +01:00
N.xyz xyz files 2020-10-12 14:30:00 +02:00
N2.xyz additional geometries 2024-01-18 22:31:16 +01:00
Na2.xyz additional geometries 2024-01-18 22:31:16 +01:00
NaCl.xyz additional geometries 2024-01-18 22:31:16 +01:00
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 additional geometries 2024-01-18 22:31:16 +01:00
nh2.xyz xyz files 2020-10-12 14:30:00 +02:00
NH3.xyz additional geometries 2024-01-18 22:31:16 +01:00
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
O3.xyz additional geometries 2024-01-18 22:31:16 +01:00
OCS.xyz additional geometries 2024-01-18 22:31:16 +01:00
oh.xyz xyz files 2020-10-12 14:30:00 +02:00
P2.xyz additional geometries 2024-01-18 22:31:16 +01:00
ph2.xyz xyz files 2020-10-12 14:30:00 +02:00
PH3.xyz additional geometries 2024-01-18 22:31:16 +01:00
phenol.xyz working on ACFDT for T-matrix 2021-11-10 22:41:40 +01:00
PN.xyz additional geometries 2024-01-18 22:31:16 +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
SH2.xyz additional geometries 2024-01-18 22:31:16 +01:00
sicl2.xyz xyz files 2020-10-12 14:30:00 +02:00
SiH4.xyz additional geometries 2024-01-18 22:31:16 +01:00
silylidene.xyz xyz files 2020-10-12 14:30:00 +02:00
SO2.xyz additional geometries 2024-01-18 22:31:16 +01:00
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