Antoine Marie e37becbba4 Merge branch 'master' of github.com:pfloos/QuAcK		2024-09-02 11:36:17 +02:00
..
BeH2	new molecules	2023-11-11 23:03:11 +01:00
CC3_AVTZ	add geometries	2024-09-02 11:35:39 +02:00
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
acetone.xyz
acetylene.xyz
acrolein.xyz
allyl.xyz
ammonia.xyz
Ar.xyz	additional geometries	2024-01-18 22:31:16 +01:00
aza-naphthalene.xyz
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
Be.xyz
bef.xyz
beh.xyz
benzene.xyz
benzoquinone.xyz
BeO.xyz	additional geometries	2024-01-18 22:31:16 +01:00
beryllium.xyz
BF.xyz	additional geometries	2024-01-18 22:31:16 +01:00
bh2.xyz
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
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
carbon_dimer.xyz
carbon_monoxide.xyz
carbon_trimer.xyz
carbonylfluoride.xyz
ccl2.xyz
cclf.xyz
cf2.xyz
ch3.xyz
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
cn.xyz
cno.xyz
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
con.xyz
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
cyanoformaldehyde.xyz
cyanogen.xyz
cyclopentadiene.xyz
cyclopentadienethione.xyz
cyclopentadienone.xyz
cyclopropene.xyz
cyclopropenethione.xyz
cyclopropenone.xyz
diacetylene.xyz
diazirine.xyz
diazomethane.xyz
difluorodiazirine.xyz
dinitrogen.xyz
ethylene.xyz
f2bo.xyz
f2bs.xyz
F2.xyz	additional geometries	2024-01-18 22:31:16 +01:00
F.xyz
formaldehyde.xyz	correct a few bugs in ppBSE	2022-08-17 16:53:59 +02:00
formamide.xyz
formylfluoride.xyz
furan.xyz
glyoxal.xyz
h2bo.xyz
h2po.xyz
h2ps.xyz
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
hccl.xyz
hcf.xyz
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
hcp.xyz
He.xyz	additional geometries	2024-01-18 22:31:16 +01:00
hexatriene.xyz
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
HOOH.xyz	additional geometries	2024-01-18 22:31:16 +01:00
hpo.xyz
hps.xyz
hsif.xyz
hydrogen_chloride.xyz
hydrogen_sulfide.xyz
imidazole.xyz
isobutene.xyz
ketene.xyz
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
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
methanimine.xyz
methylenecyclopropene.xyz
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
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
nco.xyz
Ne.xyz	additional geometries	2024-01-18 22:31:16 +01:00
nh2.xyz
NH3.xyz	additional geometries	2024-01-18 22:31:16 +01:00
nitromethyl.xyz
nitrosomethane.xyz	working on ppBSE@GT	2022-09-09 21:48:50 +02:00
nitroxyl.xyz
no.xyz
O3.xyz	additional geometries	2024-01-18 22:31:16 +01:00
O.xyz
OCS.xyz	additional geometries	2024-01-18 22:31:16 +01:00
oh.xyz
P2.xyz	additional geometries	2024-01-18 22:31:16 +01:00
ph2.xyz
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
pyrazine.xyz
pyridazine.xyz
pyridine.xyz
pyrimidine.xyz
pyrrole.xyz
SH2.xyz	additional geometries	2024-01-18 22:31:16 +01:00
sicl2.xyz
SiH4.xyz	additional geometries	2024-01-18 22:31:16 +01:00
silylidene.xyz
SO2.xyz	additional geometries	2024-01-18 22:31:16 +01:00
streptocyanine-c1.xyz
streptocyanine-c3.xyz
streptocyanine-c5.xyz
tetrazine.xyz
thioacetone.xyz
thioacrolein.xyz
thioformaldehyde.xyz
thiophene.xyz
thiopropynal.xyz
triazine.xyz
vinyl.xyz
water.xyz
Xe.xyz