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quack/examples
History
Pierre-Francois Loos b6bbeb3f3b fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
..
basis.acrolein.aug-cc-pvdz
fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
basis.Be.6-31+g_star
more examples
2020-03-17 21:34:59 +01:00
basis.Be.aug-cc-pvdz
more examples
2020-03-17 21:34:59 +01:00
basis.Be.aug-cc-pvqz
more examples
2020-04-16 17:02:57 +02:00
basis.Be.aug-cc-pvtz
more examples
2020-03-17 21:34:59 +01:00
basis.Be.cc-pv5z
new basis
2020-06-04 13:08:31 +02:00
basis.Be.cc-pvdz
QP solutions
2020-02-12 12:25:24 +01:00
basis.Be.cc-pvqz
new basis
2020-06-04 13:08:31 +02:00
basis.Be.cc-pvtz
more examples
2020-03-17 21:34:59 +01:00
basis.Be.sto-3g
more examples
2020-03-17 21:34:59 +01:00
basis.Be++.aug-cc-pvdz
more examples
2020-04-16 17:02:57 +02:00
basis.Be++.aug-cc-pvqz
more examples
2020-04-16 17:02:57 +02:00
basis.Be++.aug-cc-pvtz
more examples
2020-04-16 17:02:57 +02:00
basis.Be++.cc-pvdz
more examples
2020-04-16 17:02:57 +02:00
basis.BF.cc-pvdz
examples
2020-01-17 17:35:40 +01:00
basis.BF.cc-pvqz
QP solutions
2020-02-12 12:25:24 +01:00
basis.BF.cc-pvtz
examples
2020-01-17 17:35:40 +01:00
basis.BH.cc-pvqz
new basis
2020-06-04 13:08:31 +02:00
basis.Bo
removing examples
2019-03-19 10:18:03 +01:00
basis.butadiene.aug-cc-pvdz
fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
basis.butadiene.cc-pvdz
more examples
2020-04-23 23:14:14 +02:00
basis.C2-cc-pvdz
examples
2020-01-17 17:35:40 +01:00
basis.C2H2.aug-cc-pvtz
new examples
2020-06-07 09:59:36 +02:00
basis.C2H4.aug-cc-pvtz
new basis
2020-06-04 13:08:31 +02:00
basis.CH2O.aug-cc-pvdz
new basis
2020-06-04 13:08:31 +02:00
basis.CH2O.aug-cc-pvtz
new basis
2020-06-04 13:08:31 +02:00
basis.CH+.cc-pvqz
new basis
2020-06-04 13:08:31 +02:00
basis.CN3.aug-cc-pvdz
switch to eDFT
2020-04-26 16:07:45 +02:00
basis.CN3.aug-cc-pvtz
fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
basis.CO.aug-cc-pvdz
more examples
2020-04-23 23:14:14 +02:00
basis.CO.aug-cc-pvtz
more examples
2020-04-23 23:14:14 +02:00
basis.CO.cc-pvdz
examples
2020-01-17 17:35:40 +01:00
basis.CO.cc-pvqz
QP solutions
2020-02-12 12:25:24 +01:00
basis.CO.cc-pvtz
examples
2020-01-17 17:35:40 +01:00
basis.diacetylene.aug-cc-pvdz
fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
basis.F2.aug-cc-pvdz
more examples
2020-03-17 21:34:59 +01:00
basis.F2.cc-pvdz
examples
2020-01-17 17:35:40 +01:00
basis.F2.cc-pvqz
QP solutions
2020-02-12 12:25:24 +01:00
basis.F2.cc-pvtz
examples
2020-01-17 17:35:40 +01:00
basis.glyoxal.aug-cc-pvdz
fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
basis.H2.6-31g
more examples
2020-03-21 21:14:07 +01:00
basis.H2.aug-cc-pv5z
more examples
2020-04-16 17:02:57 +02:00
basis.H2.aug-cc-pvdz
more examples
2020-04-16 17:02:57 +02:00
basis.H2.aug-cc-pvqz
more examples
2020-04-16 17:02:57 +02:00
basis.H2.aug-cc-pvtz
more examples
2020-04-16 17:02:57 +02:00
basis.H2.aug-mcc-pv8z
more examples
2020-04-16 17:02:57 +02:00
basis.H2.cc-pvdz
examples
2020-01-17 17:35:40 +01:00
basis.H2.cc-pvqz
QP solutions
2020-02-12 12:25:24 +01:00
basis.H2.cc-pvtz
examples
2020-01-17 17:35:40 +01:00
basis.H2.sto-3g
more examples
2020-03-21 21:14:07 +01:00
basis.H2O.aug-cc-pvdz
more examples
2020-04-23 23:14:14 +02:00
basis.H2O.aug-cc-pvtz
more examples
2020-04-23 23:14:14 +02:00
basis.H2O.cc-pvdz
new basis
2020-06-04 13:08:31 +02:00
basis.H2O.cc-pvqz
new basis
2020-06-04 13:08:31 +02:00
basis.H2O.cc-pvtz
new basis
2020-06-04 13:08:31 +02:00
basis.HCl.aug-cc-pvdz
more examples
2020-04-23 23:14:14 +02:00
basis.HCl.aug-cc-pvtz
more examples
2020-04-23 23:14:14 +02:00
basis.HCl.cc-pvdz
examples
2020-01-17 17:35:40 +01:00
basis.HCl.cc-pvqz
QP solutions
2020-02-12 12:25:24 +01:00
basis.HCl.cc-pvtz
examples
2020-01-17 17:35:40 +01:00
basis.He.6-31g
more examples
2020-03-17 21:34:59 +01:00
basis.He.aug-cc-pv5z
more examples
2020-04-16 17:02:57 +02:00
basis.He.aug-cc-pvdz
more examples
2020-04-16 17:02:57 +02:00
basis.He.aug-cc-pvqz
more examples
2020-04-16 17:02:57 +02:00
basis.He.aug-cc-pvtz
more examples
2020-04-16 17:02:57 +02:00
basis.He.cc-pv5z
more examples
2020-04-16 17:02:57 +02:00
basis.He.cc-pvdz
QP solutions
2020-02-12 12:25:24 +01:00
basis.He.cc-pvqz
more examples
2020-04-16 17:02:57 +02:00
basis.He.cc-pvtz
more examples
2020-03-17 21:34:59 +01:00
basis.He.d-aug-cc-pv5z
more examples
2020-04-16 17:02:57 +02:00
basis.He.d-aug-cc-pvdz
more examples
2020-04-16 17:02:57 +02:00
basis.He.d-aug-cc-pvqz
more examples
2020-04-16 17:02:57 +02:00
basis.He.d-aug-cc-pvtz
more examples
2020-04-16 17:02:57 +02:00
basis.He.sto-3g
more examples
2020-03-21 21:14:07 +01:00
basis.HF.cc-pvqz
new basis
2020-06-04 13:08:31 +02:00
basis.HF.cc-pvtz
new basis
2020-06-04 13:08:31 +02:00
basis.HNO.6-31+g_star
more examples
2020-04-16 17:02:57 +02:00
basis.HNO.aug-cc-pvdz
more examples
2020-04-16 17:02:57 +02:00
basis.HNO.aug-cc-pvtz
more examples
2020-04-16 17:02:57 +02:00
basis.HNO++.6-31+g_star
more examples
2020-04-16 17:02:57 +02:00
basis.Hu
ppRPA orlando orthogonalization
2020-03-07 08:58:50 +01:00
basis.LiF.aug-cc-pvdz
more examples
2020-04-16 17:02:57 +02:00
basis.LiF.cc-pvdz
examples
2020-01-17 17:35:40 +01:00
basis.LiF.cc-pvqz
QP solutions
2020-02-12 12:25:24 +01:00
basis.LiF.cc-pvtz
examples
2020-01-17 17:35:40 +01:00
basis.LiH.aug-cc-pvdz
more examples
2020-03-17 21:34:59 +01:00
basis.LiH.cc-pvdz
examples
2020-01-17 17:35:40 +01:00
basis.LiH.cc-pvqz
QP solutions
2020-02-12 12:25:24 +01:00
basis.LiH.cc-pvtz
examples
2020-01-17 17:35:40 +01:00
basis.N2.aug-cc-pvdz
more examples
2020-04-23 23:14:14 +02:00
basis.N2.aug-cc-pvqz
new basis
2020-06-04 13:08:31 +02:00
basis.N2.aug-cc-pvtz
more examples
2020-04-23 23:14:14 +02:00
basis.N2.cc-pvdz
examples
2020-01-17 17:35:40 +01:00
basis.N2.cc-pvqz
QP solutions
2020-02-12 12:25:24 +01:00
basis.N2.cc-pvtz
examples
2020-01-17 17:35:40 +01:00
basis.N2.sadlej+
new examples
2020-06-07 09:59:36 +02:00
basis.Ne.cc-pvdz
more examples
2020-04-16 17:02:57 +02:00
basis.Ne.cc-pvqz
more examples
2020-04-16 17:02:57 +02:00
basis.Ne.cc-pvtz
more examples
2020-03-17 21:34:59 +01:00
basis.SiH4.aug-cc-pvdz
more examples
2020-04-23 23:14:14 +02:00
basis.SiH4.cc-pvdz
more examples
2020-04-23 23:14:14 +02:00
basis.SiH4.cc-pvtz
more examples
2020-04-23 23:14:14 +02:00
basis.Sp.Pl0
new examples
2019-10-06 22:37:51 +02:00
basis.Sp.Pl1
new examples
2019-10-06 22:37:51 +02:00
basis.Sp.Pl2
new examples
2019-10-06 22:37:51 +02:00
basis.Sp.Pl3
new examples
2019-10-06 22:37:51 +02:00
basis.Sp.Pl4
new examples
2019-10-06 22:37:51 +02:00
basis.Sp.Pl5
new examples
2019-10-06 22:37:51 +02:00
basis.Sph.Ylm0
adding files
2019-05-07 22:57:57 +02:00
basis.Sph.Ylm1
removing examples
2019-03-19 10:18:03 +01:00
basis.Sph.Ylm2
removing examples
2019-03-19 10:18:03 +01:00
basis.Sph.Ylm3
removing examples
2019-03-19 10:18:03 +01:00
basis.Sph.Ylm4
removing examples
2019-03-19 10:18:03 +01:00
basis.Sph.Ylm5
removing examples
2019-03-19 10:18:03 +01:00
basis.Sph.Ylm6
adding files
2019-05-07 22:57:57 +02:00
basis.Sph.Ylm7
adding files
2019-05-07 22:57:57 +02:00
basis.Sph.Ylm8
adding files
2019-05-07 22:57:57 +02:00
basis.Sph.Ylm9
adding files
2019-05-07 22:57:57 +02:00
basis.Sph.Ylm10
adding files
2019-05-07 22:57:57 +02:00
basis.Sph.Ylm11
adding files
2019-05-07 22:57:57 +02:00
basis.Sph.Ylm12
adding files
2019-05-07 22:57:57 +02:00
basis.Sph.Ylm13
adding files
2019-05-07 22:57:57 +02:00
basis.Sph.Ylm14
adding files
2019-05-07 22:57:57 +02:00
basis.Sph.Ylm15
adding files
2019-05-07 22:57:57 +02:00
molecule.acrolein
fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
molecule.Be
IntPak read geom fixed
2019-03-31 22:28:04 +02:00
molecule.Be2
new examples
2019-10-06 22:37:51 +02:00
molecule.Be++
more examples
2020-04-16 17:02:57 +02:00
molecule.BeO
clean up
2020-01-17 13:45:02 +01:00
molecule.BF
BSE in ppRPA
2020-03-21 21:09:48 +01:00
molecule.BH
BSE2 debug done
2020-06-02 22:36:56 +02:00
molecule.BN
clean up
2020-01-17 13:45:02 +01:00
molecule.butadiene
more examples
2020-04-23 23:14:14 +02:00
molecule.C2
clean up
2020-01-17 13:45:02 +01:00
molecule.C2H2
new examples
2020-06-07 09:59:36 +02:00
molecule.C2H4
new basis
2020-06-04 13:08:31 +02:00
molecule.CH2O
more examples
2020-04-23 23:14:14 +02:00
molecule.CH+
new basis
2020-06-04 13:08:31 +02:00
molecule.CN3
switch to eDFT
2020-04-26 16:07:45 +02:00
molecule.CO
dynamic screening in BSE
2020-04-23 23:13:15 +02:00
molecule.diacetylene
fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
molecule.F2
RS in GW
2020-04-16 17:02:01 +02:00
molecule.glyoxal
fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
molecule.H2
fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
molecule.H2O
clean up GF
2020-06-03 12:06:16 +02:00
molecule.H-
clean up
2020-01-17 13:45:02 +01:00
molecule.HCl
iterative dynamic correction for BSE
2020-05-21 16:13:52 +02:00
molecule.He
UHF is working
2019-03-19 11:21:34 +01:00
molecule.HeH+
fix bug in BSE triplet
2020-06-09 21:24:37 +02:00
molecule.HF
BSE2 debug done
2020-06-02 22:36:56 +02:00
molecule.HNO
more examples
2020-04-16 17:02:57 +02:00
molecule.HNO++
more examples
2020-04-16 17:02:57 +02:00
molecule.Hu
examples
2020-01-17 17:35:40 +01:00
molecule.Li
new examples
2019-10-06 22:37:51 +02:00
molecule.Li2
clean up
2020-01-17 13:45:02 +01:00
molecule.LiF
pCCD and ppRPA
2020-03-24 12:28:56 +01:00
molecule.LiH
spinorbital G0T0 OK
2020-03-24 14:55:22 +01:00
molecule.N2
dynamic screening in BSE
2020-04-23 23:13:15 +02:00
molecule.Ne
UHF is working
2019-03-19 11:21:34 +01:00
molecule.O2
clean up
2020-01-17 13:45:02 +01:00
molecule.O3
bug
2019-10-28 16:34:09 +01:00
molecule.O3-OM
clean up
2020-01-17 13:45:02 +01:00
molecule.O3-RM
clean up
2020-01-17 13:45:02 +01:00
molecule.O3-TS
clean up
2020-01-17 13:45:02 +01:00
molecule.SiH4
more examples
2020-04-23 23:14:14 +02:00
molecule.Sph_2
adding files
2019-05-07 22:57:57 +02:00
molecule.Sph_8
adding files
2019-05-07 22:57:57 +02:00
molecule.Sph_18
adding files
2019-05-07 22:57:57 +02:00
molecule.Sph_32
adding files
2019-05-07 22:57:57 +02:00
molecule.Sph_50
adding files
2019-05-07 22:57:57 +02:00
molecule.Sph_72
adding files
2019-05-07 22:57:57 +02:00
molecule.Sph_98
adding files
2019-05-07 22:57:57 +02:00