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quack/examples
History
Pierre-Francois Loos ff82232fe5 fix bug in printing qsGW energy after BSE
2019-09-23 13:31:01 +02:00
..
auxbasis.Be.VDZ-F12_OPTRI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.Be.VDZ-RI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.Be.VTZ-F12_OPTRI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.H2.AVDZ_OPTRI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.H2.AVTZ_OPTRI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.H2.VDZ-RI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.H2.VTZ_OPTRI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.H2.VTZ-RI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.He.AVDZ_OPTRI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.He.AVDZ-RI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.He.AVTZ_OPTRI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.He.AVTZ-RI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.He.VDZ-RI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.He.VTZ-RI
removing examples
2019-03-19 10:18:03 +01:00
basis.B+.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.B+.VTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.Be.6-31G
removing examples
2019-03-19 10:18:03 +01:00
basis.Be.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.Be.STO-3G
basis correction
2019-07-09 16:17:10 +02:00
basis.Be.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.Be.VDZ-F12
removing examples
2019-03-19 10:18:03 +01:00
basis.Be.VTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.BeO.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.BeO.def2-TZVPP
removing examples
2019-03-19 10:18:03 +01:00
basis.BH.STO-3G
removing examples
2019-03-19 10:18:03 +01:00
basis.BN.1.2.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.BN.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.BN.def2-TZVPP
removing examples
2019-03-19 10:18:03 +01:00
basis.Bo
removing examples
2019-03-19 10:18:03 +01:00
basis.C2.6-31G
removing examples
2019-03-19 10:18:03 +01:00
basis.C2.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.CH+.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.F2.6-31G
removing examples
2019-03-19 10:18:03 +01:00
basis.F2.STO-3G
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.0.515.6-31G
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.1.1.VTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.6-31G
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.6-31Gss
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.AVDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.AVQZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.AVTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.STO-3G
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.VQZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H2.VTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H2O.6-31G
removing examples
2019-03-19 10:18:03 +01:00
basis.H2O.6-31Gss
removing examples
2019-03-19 10:18:03 +01:00
basis.H2O.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H2O.VTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H-.AVDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H-.AVQZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H-.AVTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H-.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H-.VQZ
removing examples
2019-03-19 10:18:03 +01:00
basis.H-.VTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.He.6-31G
removing examples
2019-03-19 10:18:03 +01:00
basis.He.6-31Gss
removing examples
2019-03-19 10:18:03 +01:00
basis.He.AVDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.He.AVTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.He.V5Z
removing examples
2019-03-19 10:18:03 +01:00
basis.He.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.He.VQZ
removing examples
2019-03-19 10:18:03 +01:00
basis.He.VTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.HeH+.0.16.6-31G
removing examples
2019-03-19 10:18:03 +01:00
basis.HeH+.6-31G
removing examples
2019-03-19 10:18:03 +01:00
basis.HF
removing examples
2019-03-19 10:18:03 +01:00
basis.LiF.STO-3G
removing examples
2019-03-19 10:18:03 +01:00
basis.LiH.0.04.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.LiH.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.LiH.6-31Gss
removing examples
2019-03-19 10:18:03 +01:00
basis.LiH.def2-TZVPP
removing examples
2019-03-19 10:18:03 +01:00
basis.LiH.STO-3G
removing examples
2019-03-19 10:18:03 +01:00
basis.LiH.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.Mg.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.N2.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.N2.6-31Gss
removing examples
2019-03-19 10:18:03 +01:00
basis.N2.AVDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.N2.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.Ne.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.Ne.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.Ne.VTZ
removing examples
2019-03-19 10:18:03 +01:00
basis.O2.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.O2.6-31Gss
removing examples
2019-03-19 10:18:03 +01:00
basis.O3-OM.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.O3-RM.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.O3-TS.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.O3.6-31G
removing examples
2019-03-19 10:18:03 +01:00
basis.O3.6-31Gs
removing examples
2019-03-19 10:18:03 +01:00
basis.O3.VDZ
removing examples
2019-03-19 10:18:03 +01:00
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.B+
removing examples
2019-03-19 10:18:03 +01:00
molecule.Be
IntPak read geom fixed
2019-03-31 22:28:04 +02:00
molecule.BeO
removing examples
2019-03-19 10:18:03 +01:00
molecule.BH
removing examples
2019-03-19 10:18:03 +01:00
molecule.BN
removing examples
2019-03-19 10:18:03 +01:00
molecule.Bo
removing examples
2019-03-19 10:18:03 +01:00
molecule.C2
removing examples
2019-03-19 10:18:03 +01:00
molecule.CH+
removing examples
2019-03-19 10:18:03 +01:00
molecule.CO
removing examples
2019-03-19 10:18:03 +01:00
molecule.F2
removing examples
2019-03-19 10:18:03 +01:00
molecule.H2
fix bug in printing qsGW energy after BSE
2019-09-23 13:31:01 +02:00
molecule.H2O
removing examples
2019-03-19 10:18:03 +01:00
molecule.H-
removing examples
2019-03-19 10:18:03 +01:00
molecule.He
UHF is working
2019-03-19 11:21:34 +01:00
molecule.HeH+
removing examples
2019-03-19 10:18:03 +01:00
molecule.HF
removing examples
2019-03-19 10:18:03 +01:00
molecule.Li2
removing examples
2019-03-19 10:18:03 +01:00
molecule.LiF
fix bug in printing qsGW energy after BSE
2019-09-23 13:31:01 +02:00
molecule.LiH
qsGW fix bug
2019-09-21 08:53:29 +02:00
molecule.Mg
removing examples
2019-03-19 10:18:03 +01:00
molecule.N2
script for scan
2019-09-22 22:22:52 +02:00
molecule.Ne
UHF is working
2019-03-19 11:21:34 +01:00
molecule.O2
removing examples
2019-03-19 10:18:03 +01:00
molecule.O3
removing examples
2019-03-19 10:18:03 +01:00
molecule.O3-OM
removing examples
2019-03-19 10:18:03 +01:00
molecule.O3-RM
removing examples
2019-03-19 10:18:03 +01:00
molecule.O3-TS
removing examples
2019-03-19 10:18:03 +01:00
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