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QuAcK/examples
History
Pierre-Francois Loos d27591b14c IntPak read geom fixed
2019-03-31 22:28:04 +02:00
..
auxbasis.Be.VDZ-F12_OPTRI
removing examples
2019-03-19 10:18:03 +01:00
auxbasis.Be.VDZ-RI
removing examples
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auxbasis.Be.VTZ-F12_OPTRI
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auxbasis.H2.AVDZ_OPTRI
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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
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2019-03-19 10:18:03 +01:00
auxbasis.H2.VTZ_OPTRI
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auxbasis.H2.VTZ-RI
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auxbasis.He.AVDZ_OPTRI
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2019-03-19 10:18:03 +01:00
auxbasis.He.AVDZ-RI
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2019-03-19 10:18:03 +01:00
auxbasis.He.AVTZ_OPTRI
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auxbasis.He.AVTZ-RI
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auxbasis.He.VDZ-RI
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auxbasis.He.VTZ-RI
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basis.B+.VDZ
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basis.B+.VTZ
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basis.Be.6-31G
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basis.Be.6-31Gs
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2019-03-19 10:18:03 +01:00
basis.Be.VDZ
removing examples
2019-03-19 10:18:03 +01:00
basis.Be.VDZ-F12
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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
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basis.BeO.def2-TZVPP
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basis.BH.STO-3G
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2019-03-19 10:18:03 +01:00
basis.BN.1.2.6-31Gs
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2019-03-19 10:18:03 +01:00
basis.BN.6-31Gs
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2019-03-19 10:18:03 +01:00
basis.BN.def2-TZVPP
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basis.Bo
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basis.C2.6-31G
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basis.C2.6-31Gs
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basis.CH+.6-31Gs
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basis.F2.6-31G
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basis.F2.STO-3G
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2019-03-19 10:18:03 +01:00
basis.H2.0.515.6-31G
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2019-03-19 10:18:03 +01:00
basis.H2.1.1.VTZ
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basis.H2.6-31G
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basis.H2.6-31Gss
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basis.H2.AVDZ
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basis.H2.AVQZ
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basis.H2.AVTZ
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basis.H2.STO-3G
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basis.H2.VDZ
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basis.H2.VQZ
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basis.H2.VTZ
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basis.H2O.6-31G
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basis.H2O.6-31Gss
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basis.H2O.VDZ
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basis.H2O.VTZ
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basis.H-.AVDZ
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basis.H-.AVQZ
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basis.H-.AVTZ
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basis.H-.VDZ
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basis.H-.VQZ
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basis.H-.VTZ
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2019-03-19 10:18:03 +01:00
basis.He.6-31G
removing examples
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basis.He.6-31Gss
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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
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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
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basis.HeH+.0.16.6-31G
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2019-03-19 10:18:03 +01:00
basis.HeH+.6-31G
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2019-03-19 10:18:03 +01:00
basis.HF
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basis.LiF.STO-3G
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2019-03-19 10:18:03 +01:00
basis.LiH.0.04.6-31Gs
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2019-03-19 10:18:03 +01:00
basis.LiH.6-31Gs
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basis.LiH.6-31Gss
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2019-03-19 10:18:03 +01:00
basis.LiH.def2-TZVPP
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basis.LiH.STO-3G
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basis.LiH.VDZ
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basis.Mg.VDZ
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basis.N2.6-31Gs
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basis.N2.6-31Gss
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basis.N2.AVDZ
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basis.N2.VDZ
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basis.Ne.6-31Gs
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basis.Ne.VDZ
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basis.Ne.VTZ
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basis.O2.6-31Gs
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basis.O2.6-31Gss
removing examples
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basis.O3-OM.VDZ
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basis.O3-RM.VDZ
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basis.O3-TS.VDZ
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basis.O3.6-31G
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basis.O3.6-31Gs
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basis.O3.VDZ
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basis.Sph.Ylm1
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basis.Sph.Ylm2
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basis.Sph.Ylm3
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basis.Sph.Ylm4
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basis.Sph.Ylm5
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molecule.B+
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molecule.Be
IntPak read geom fixed
2019-03-31 22:28:04 +02:00
molecule.BeO
removing examples
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molecule.BH
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molecule.BN
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molecule.Bo
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molecule.C2
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molecule.CH+
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molecule.CO
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molecule.F2
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molecule.H2
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molecule.H2O
removing examples
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molecule.H-
removing examples
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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
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molecule.LiF
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2019-03-19 10:18:03 +01:00
molecule.LiH
removing examples
2019-03-19 10:18:03 +01:00
molecule.Mg
removing examples
2019-03-19 10:18:03 +01:00
molecule.N2
removing examples
2019-03-19 10:18:03 +01:00
molecule.Ne
UHF is working
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molecule.O2
removing examples
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molecule.O3
removing examples
2019-03-19 10:18:03 +01:00
molecule.O3-OM
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2019-03-19 10:18:03 +01:00
molecule.O3-RM
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2019-03-19 10:18:03 +01:00
molecule.O3-TS
removing examples
2019-03-19 10:18:03 +01:00
molecule.sph
IntPak read geom fixed
2019-03-31 22:28:04 +02:00