| .. |
|
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 |
|
B2.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
B2H6.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
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
|
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 |
|
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 |
|
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 |
|
CH2O2.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
CH2O.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
CH4.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
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 |
|
CO2.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
CO.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
co+.xyz
|
xyz files
|
2020-10-12 14:30:00 +02:00 |
|
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 |
|
f2bo.xyz
|
xyz files
|
2020-10-12 14:30:00 +02:00 |
|
f2bs.xyz
|
xyz files
|
2020-10-12 14:30:00 +02:00 |
|
F2.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
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 |
|
h3_triangle.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 |
|
H2.xyz
|
implement 1RDM and 2RDM for pCCD
|
2024-08-16 19:05:11 +02:00 |
|
H2O.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
H2S.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
H4.xyz
|
new molecules
|
2023-11-11 23:03:11 +01:00 |
|
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 |
|
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 |
|
Li2.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
Li.xyz
|
xyz files
|
2020-10-12 14:30:00 +02:00 |
|
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 |
|
N2.xyz
|
implement 1RDM and 2RDM for pCCD
|
2024-08-16 19:05:11 +02:00 |
|
N.xyz
|
xyz files
|
2020-10-12 14:30:00 +02:00 |
|
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 |
|
O3.xyz
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
O.xyz
|
xyz files
|
2020-10-12 14:30:00 +02:00 |
|
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 |
