pfloos a1286af824 additional geometries		2024-01-18 22:31:16 +01:00
..
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
acetone.xyz
acetylene.xyz
acrolein.xyz
allyl.xyz	xyz files	2020-10-12 14:30:00 +02:00
ammonia.xyz
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
B2H6.xyz
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
beh.xyz
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
BF.xyz
bh2.xyz	xyz files	2020-10-12 14:30:00 +02:00
BH3.xyz
BN.xyz
butadiene.xyz	UG0F2	2021-03-08 17:00:05 +01:00
C2.xyz
C2H2.xyz
C2H3Cl.xyz
C2H3F.xyz
C2H4.xyz
C2H4O.xyz
C2H6O.xyz
C3H6.xyz
C3H8.xyz
C4.xyz
C.xyz
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
carbonylfluoride.xyz
ccl2.xyz
cclf.xyz
cf2.xyz
ch3.xyz
CH2O2.xyz
CH2O.xyz
CH4.xyz
ch.xyz	working on qsUGW	2020-10-21 12:09:18 +02:00
cn.xyz
cno.xyz
CO2.xyz
CO.xyz
co+.xyz
con.xyz
Cr2.xyz
CS.xyz
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	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
f2bs.xyz
F2.xyz
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
formylfluoride.xyz
furan.xyz	bug fix in qsUGW	2020-11-03 21:47:57 +01:00
glyoxal.xyz
h2bo.xyz
h2po.xyz	xyz files	2020-10-12 14:30:00 +02:00
h2ps.xyz
h3_triangle.xyz
h6_triangle.xyz
h10_pyramid.xyz
h10_triangle.xyz
H2.xyz
H2O.xyz
H2S.xyz
H4.xyz
H.xyz	xyz files	2020-10-12 14:30:00 +02:00
hccl.xyz
hcf.xyz
HCl.xyz
HCN.xyz
hco.xyz
hcp.xyz
He.xyz	additional geometries	2024-01-18 22:31:16 +01:00
hexatriene.xyz
HF.xyz
HN3.xyz
hoc.xyz
HOOH.xyz
hpo.xyz
hps.xyz
hsif.xyz
hydrogen_chloride.xyz	safer but slower orthogonalization in pp-RPA	2021-10-21 22:40:20 +02:00
hydrogen_sulfide.xyz
imidazole.xyz
isobutene.xyz
ketene.xyz
KH.xyz
Kr.xyz
Li2.xyz
Li.xyz	xyz files	2020-10-12 14:30:00 +02:00
LiCl.xyz
LiF.xyz
LiH.xyz
maleimide.xyz
methanimine.xyz
methylenecyclopropene.xyz
MgF2.xyz
MgO.xyz
N2.xyz
N.xyz	xyz files	2020-10-12 14:30:00 +02:00
Na2.xyz
NaCl.xyz
naphthalene.xyz
nco.xyz
Ne.xyz	additional geometries	2024-01-18 22:31:16 +01:00
nh2.xyz
NH3.xyz
nitromethyl.xyz
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
O3.xyz
O.xyz
OCS.xyz
oh.xyz
P2.xyz
ph2.xyz
PH3.xyz
phenol.xyz	working on ACFDT for T-matrix	2021-11-10 22:41:40 +01:00
PN.xyz
propynal.xyz
pyrazine.xyz
pyridazine.xyz
pyridine.xyz
pyrimidine.xyz
pyrrole.xyz
SH2.xyz
sicl2.xyz
SiH4.xyz
silylidene.xyz
SO2.xyz
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