From c61de6af00b56a4d4f9c1036c1449d1ddb46ed8d Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 19 Mar 2019 10:18:03 +0100 Subject: [PATCH] removing examples --- examples/auxbasis.Be.VDZ-F12_OPTRI | 33 ++++++++++++ examples/auxbasis.Be.VDZ-RI | 37 +++++++++++++ examples/auxbasis.Be.VTZ-F12_OPTRI | 35 ++++++++++++ examples/auxbasis.H2.AVDZ_OPTRI | 34 ++++++++++++ examples/auxbasis.H2.AVTZ_OPTRI | 38 +++++++++++++ examples/auxbasis.H2.VDZ-RI | 26 +++++++++ examples/auxbasis.H2.VTZ-RI | 42 +++++++++++++++ examples/auxbasis.H2.VTZ_OPTRI | 46 ++++++++++++++++ examples/auxbasis.He.AVDZ-RI | 15 ++++++ examples/auxbasis.He.AVDZ_OPTRI | 17 ++++++ examples/auxbasis.He.AVTZ-RI | 29 ++++++++++ examples/auxbasis.He.AVTZ_OPTRI | 19 +++++++ examples/auxbasis.He.VDZ-RI | 11 ++++ examples/auxbasis.He.VTZ-RI | 23 ++++++++ examples/basis.B+.VDZ | 29 ++++++++++ examples/basis.B+.VTZ | 37 +++++++++++++ examples/basis.BH.STO-3G | 18 +++++++ examples/basis.BN.1.2.6-31Gs | 44 +++++++++++++++ examples/basis.BN.6-31Gs | 44 +++++++++++++++ examples/basis.BN.def2-TZVPP | 64 ++++++++++++++++++++++ examples/basis.Be.6-31G | 20 +++++++ examples/basis.Be.6-31Gs | 22 ++++++++ examples/basis.Be.VDZ | 29 ++++++++++ examples/basis.Be.VDZ-F12 | 42 +++++++++++++++ examples/basis.Be.VTZ | 39 ++++++++++++++ examples/basis.BeO.6-31Gs | 44 +++++++++++++++ examples/basis.BeO.def2-TZVPP | 58 ++++++++++++++++++++ examples/basis.Bo | 61 +++++++++++++++++++++ examples/basis.C2.6-31G | 40 ++++++++++++++ examples/basis.C2.6-31Gs | 44 +++++++++++++++ examples/basis.CH+.6-31Gs | 29 ++++++++++ examples/basis.F2.6-31G | 40 ++++++++++++++ examples/basis.F2.STO-3G | 26 +++++++++ examples/basis.H-.AVDZ | 13 +++++ examples/basis.H-.AVQZ | 31 +++++++++++ examples/basis.H-.AVTZ | 21 ++++++++ examples/basis.H-.VDZ | 9 ++++ examples/basis.H-.VQZ | 23 ++++++++ examples/basis.H-.VTZ | 15 ++++++ examples/basis.H2.0.515.6-31G | 14 +++++ examples/basis.H2.1.1.VTZ | 30 +++++++++++ examples/basis.H2.6-31G | 14 +++++ examples/basis.H2.6-31Gss | 18 +++++++ examples/basis.H2.AVDZ | 26 +++++++++ examples/basis.H2.AVQZ | 62 +++++++++++++++++++++ examples/basis.H2.AVTZ | 42 +++++++++++++++ examples/basis.H2.STO-3G | 10 ++++ examples/basis.H2.VDZ | 18 +++++++ examples/basis.H2.VQZ | 46 ++++++++++++++++ examples/basis.H2.VTZ | 30 +++++++++++ examples/basis.H2O.6-31G | 34 ++++++++++++ examples/basis.H2O.6-31Gss | 40 ++++++++++++++ examples/basis.H2O.VDZ | 47 ++++++++++++++++ examples/basis.H2O.VTZ | 67 +++++++++++++++++++++++ examples/basis.HF | 31 +++++++++++ examples/basis.He.6-31G | 7 +++ examples/basis.He.6-31Gss | 9 ++++ examples/basis.He.AVDZ | 13 +++++ examples/basis.He.AVTZ | 22 ++++++++ examples/basis.He.V5Z | 34 ++++++++++++ examples/basis.He.VDZ | 9 ++++ examples/basis.He.VQZ | 24 +++++++++ examples/basis.He.VTZ | 16 ++++++ examples/basis.HeH+.0.16.6-31G | 14 +++++ examples/basis.HeH+.6-31G | 14 +++++ examples/basis.LiF.STO-3G | 26 +++++++++ examples/basis.LiH.0.04.6-31Gs | 29 ++++++++++ examples/basis.LiH.6-31Gs | 29 ++++++++++ examples/basis.LiH.6-31Gss | 31 +++++++++++ examples/basis.LiH.STO-3G | 18 +++++++ examples/basis.LiH.VDZ | 38 +++++++++++++ examples/basis.LiH.def2-TZVPP | 40 ++++++++++++++ examples/basis.Mg.VDZ | 59 ++++++++++++++++++++ examples/basis.N2.6-31Gs | 44 +++++++++++++++ examples/basis.N2.6-31Gss | 44 +++++++++++++++ examples/basis.N2.AVDZ | 70 ++++++++++++++++++++++++ examples/basis.N2.VDZ | 58 ++++++++++++++++++++ examples/basis.Ne.6-31Gs | 22 ++++++++ examples/basis.Ne.VDZ | 29 ++++++++++ examples/basis.Ne.VTZ | 37 +++++++++++++ examples/basis.O2.6-31Gs | 44 +++++++++++++++ examples/basis.O2.6-31Gss | 44 +++++++++++++++ examples/basis.O3-OM.VDZ | 87 ++++++++++++++++++++++++++++++ examples/basis.O3-RM.VDZ | 87 ++++++++++++++++++++++++++++++ examples/basis.O3-TS.VDZ | 87 ++++++++++++++++++++++++++++++ examples/basis.O3.6-31G | 60 +++++++++++++++++++++ examples/basis.O3.6-31Gs | 66 +++++++++++++++++++++++ examples/basis.O3.VDZ | 87 ++++++++++++++++++++++++++++++ examples/basis.Sph.Ylm1 | 9 ++++ examples/basis.Sph.Ylm2 | 19 +++++++ examples/basis.Sph.Ylm3 | 33 ++++++++++++ examples/basis.Sph.Ylm4 | 51 ++++++++++++++++++ examples/basis.Sph.Ylm5 | 73 +++++++++++++++++++++++++ examples/molecule.B+ | 4 ++ examples/molecule.BH | 5 ++ examples/molecule.BN | 5 ++ examples/molecule.BN.1.2 | 5 ++ examples/molecule.Be | 4 ++ examples/molecule.BeO | 5 ++ examples/molecule.Bo | 4 ++ examples/molecule.C2 | 5 ++ examples/molecule.CH+ | 5 ++ examples/molecule.CO | 5 ++ examples/molecule.F2 | 5 ++ examples/molecule.H- | 4 ++ examples/molecule.H2 | 5 ++ examples/molecule.H2O | 6 +++ examples/molecule.HF | 5 ++ examples/molecule.He | 4 ++ examples/molecule.HeH+ | 5 ++ examples/molecule.Li2 | 5 ++ examples/molecule.LiF | 5 ++ examples/molecule.LiH | 5 ++ examples/molecule.Mg | 4 ++ examples/molecule.N2 | 5 ++ examples/molecule.Ne | 4 ++ examples/molecule.O2 | 5 ++ examples/molecule.O3 | 6 +++ examples/molecule.O3-OM | 6 +++ examples/molecule.O3-RM | 6 +++ examples/molecule.O3-TS | 6 +++ examples/molecule.sph | 4 ++ 122 files changed, 3401 insertions(+) create mode 100644 examples/auxbasis.Be.VDZ-F12_OPTRI create mode 100644 examples/auxbasis.Be.VDZ-RI create mode 100644 examples/auxbasis.Be.VTZ-F12_OPTRI create mode 100644 examples/auxbasis.H2.AVDZ_OPTRI create mode 100644 examples/auxbasis.H2.AVTZ_OPTRI create mode 100644 examples/auxbasis.H2.VDZ-RI create mode 100644 examples/auxbasis.H2.VTZ-RI create mode 100644 examples/auxbasis.H2.VTZ_OPTRI create mode 100644 examples/auxbasis.He.AVDZ-RI create mode 100644 examples/auxbasis.He.AVDZ_OPTRI create mode 100644 examples/auxbasis.He.AVTZ-RI create mode 100644 examples/auxbasis.He.AVTZ_OPTRI create mode 100644 examples/auxbasis.He.VDZ-RI create mode 100644 examples/auxbasis.He.VTZ-RI create mode 100644 examples/basis.B+.VDZ create mode 100644 examples/basis.B+.VTZ create mode 100644 examples/basis.BH.STO-3G create mode 100644 examples/basis.BN.1.2.6-31Gs create mode 100644 examples/basis.BN.6-31Gs create mode 100644 examples/basis.BN.def2-TZVPP create mode 100644 examples/basis.Be.6-31G create mode 100644 examples/basis.Be.6-31Gs create mode 100644 examples/basis.Be.VDZ create mode 100644 examples/basis.Be.VDZ-F12 create mode 100644 examples/basis.Be.VTZ create mode 100644 examples/basis.BeO.6-31Gs create mode 100644 examples/basis.BeO.def2-TZVPP create mode 100644 examples/basis.Bo create mode 100644 examples/basis.C2.6-31G create mode 100644 examples/basis.C2.6-31Gs create mode 100644 examples/basis.CH+.6-31Gs create mode 100644 examples/basis.F2.6-31G create mode 100644 examples/basis.F2.STO-3G create mode 100644 examples/basis.H-.AVDZ create mode 100644 examples/basis.H-.AVQZ create mode 100644 examples/basis.H-.AVTZ create mode 100644 examples/basis.H-.VDZ create mode 100644 examples/basis.H-.VQZ create mode 100644 examples/basis.H-.VTZ create mode 100644 examples/basis.H2.0.515.6-31G create mode 100644 examples/basis.H2.1.1.VTZ create mode 100644 examples/basis.H2.6-31G create mode 100644 examples/basis.H2.6-31Gss create mode 100644 examples/basis.H2.AVDZ create mode 100644 examples/basis.H2.AVQZ create mode 100644 examples/basis.H2.AVTZ create mode 100644 examples/basis.H2.STO-3G create mode 100644 examples/basis.H2.VDZ create mode 100644 examples/basis.H2.VQZ create mode 100644 examples/basis.H2.VTZ create mode 100644 examples/basis.H2O.6-31G create mode 100644 examples/basis.H2O.6-31Gss create mode 100644 examples/basis.H2O.VDZ create mode 100644 examples/basis.H2O.VTZ create mode 100644 examples/basis.HF create mode 100644 examples/basis.He.6-31G create mode 100644 examples/basis.He.6-31Gss create mode 100644 examples/basis.He.AVDZ create mode 100644 examples/basis.He.AVTZ create mode 100644 examples/basis.He.V5Z create mode 100644 examples/basis.He.VDZ create mode 100644 examples/basis.He.VQZ create mode 100644 examples/basis.He.VTZ create mode 100644 examples/basis.HeH+.0.16.6-31G create mode 100644 examples/basis.HeH+.6-31G create mode 100644 examples/basis.LiF.STO-3G create mode 100644 examples/basis.LiH.0.04.6-31Gs create mode 100644 examples/basis.LiH.6-31Gs create mode 100644 examples/basis.LiH.6-31Gss create mode 100644 examples/basis.LiH.STO-3G create mode 100644 examples/basis.LiH.VDZ create mode 100644 examples/basis.LiH.def2-TZVPP create mode 100644 examples/basis.Mg.VDZ create mode 100644 examples/basis.N2.6-31Gs create mode 100644 examples/basis.N2.6-31Gss create mode 100644 examples/basis.N2.AVDZ create mode 100644 examples/basis.N2.VDZ create mode 100644 examples/basis.Ne.6-31Gs create mode 100644 examples/basis.Ne.VDZ create mode 100644 examples/basis.Ne.VTZ create mode 100644 examples/basis.O2.6-31Gs create mode 100644 examples/basis.O2.6-31Gss create mode 100644 examples/basis.O3-OM.VDZ create mode 100644 examples/basis.O3-RM.VDZ create mode 100644 examples/basis.O3-TS.VDZ create mode 100644 examples/basis.O3.6-31G create mode 100644 examples/basis.O3.6-31Gs create mode 100644 examples/basis.O3.VDZ create mode 100644 examples/basis.Sph.Ylm1 create mode 100644 examples/basis.Sph.Ylm2 create mode 100644 examples/basis.Sph.Ylm3 create mode 100644 examples/basis.Sph.Ylm4 create mode 100644 examples/basis.Sph.Ylm5 create mode 100644 examples/molecule.B+ create mode 100644 examples/molecule.BH create mode 100644 examples/molecule.BN create mode 100644 examples/molecule.BN.1.2 create mode 100644 examples/molecule.Be create mode 100644 examples/molecule.BeO create mode 100644 examples/molecule.Bo create mode 100644 examples/molecule.C2 create mode 100644 examples/molecule.CH+ create mode 100644 examples/molecule.CO create mode 100644 examples/molecule.F2 create mode 100644 examples/molecule.H- create mode 100644 examples/molecule.H2 create mode 100644 examples/molecule.H2O create mode 100644 examples/molecule.HF create mode 100644 examples/molecule.He create mode 100644 examples/molecule.HeH+ create mode 100644 examples/molecule.Li2 create mode 100644 examples/molecule.LiF create mode 100644 examples/molecule.LiH create mode 100644 examples/molecule.Mg create mode 100644 examples/molecule.N2 create mode 100644 examples/molecule.Ne create mode 100644 examples/molecule.O2 create mode 100644 examples/molecule.O3 create mode 100644 examples/molecule.O3-OM create mode 100644 examples/molecule.O3-RM create mode 100644 examples/molecule.O3-TS create mode 100644 examples/molecule.sph diff --git a/examples/auxbasis.Be.VDZ-F12_OPTRI b/examples/auxbasis.Be.VDZ-F12_OPTRI new file mode 100644 index 0000000..15fc1e1 --- /dev/null +++ b/examples/auxbasis.Be.VDZ-F12_OPTRI @@ -0,0 +1,33 @@ +1 16 +S 1 1.00 + 0.8779700 1.0000000 +S 1 1.00 + 0.4595400 1.0000000 +S 1 1.00 + 0.1143600 1.0000000 +S 1 1.00 + 0.0291500 1.0000000 +P 1 1.00 + 0.9745900 1.0000000 +P 1 1.00 + 0.2901600 1.0000000 +P 1 1.00 + 0.0941200 1.0000000 +P 1 1.00 + 0.0323000 1.0000000 +D 1 1.00 + 0.8795200 1.0000000 +D 1 1.00 + 0.4741100 1.0000000 +D 1 1.00 + 0.1989800 1.0000000 +D 1 1.00 + 0.0890974 1.0000000 +F 1 1.00 + 1.1952457 1.0000000 +F 1 1.00 + 0.3501042 1.0000000 +F 1 1.00 + 0.0889893 1.0000000 +G 1 1.00 + 0.5609638 1.0000000 diff --git a/examples/auxbasis.Be.VDZ-RI b/examples/auxbasis.Be.VDZ-RI new file mode 100644 index 0000000..edf1b78 --- /dev/null +++ b/examples/auxbasis.Be.VDZ-RI @@ -0,0 +1,37 @@ +1 18 +S 1 1.00 + 41.874600000 1.0000000 +S 1 1.00 + 8.5121700000 1.0000000 +S 1 1.00 + 3.1068500000 1.0000000 +S 1 1.00 + 1.0695000000 1.0000000 +S 1 1.00 + 0.43143000000 1.0000000 +S 1 1.00 + 0.21334900000 1.0000000 +S 1 1.00 + 0.12417500000 1.0000000 +P 1 1.00 + 9.7600700000 1.0000000 +P 1 1.00 + 2.6405800000 1.0000000 +P 1 1.00 + 0.78890500000 1.0000000 +P 1 1.00 + 0.31649200000 1.0000000 +P 1 1.00 + 0.12601900000 1.0000000 +D 1 1.00 + 2.3136900000 1.0000000 +D 1 1.00 + 0.70008600000 1.0000000 +D 1 1.00 + 0.35364200000 1.0000000 +D 1 1.00 + 0.17000800000 1.0000000 +F 1 1.00 + 2.0221900000 1.0000000 +F 1 1.00 + 0.45203900000 1.0000000 diff --git a/examples/auxbasis.Be.VTZ-F12_OPTRI b/examples/auxbasis.Be.VTZ-F12_OPTRI new file mode 100644 index 0000000..b34c17b --- /dev/null +++ b/examples/auxbasis.Be.VTZ-F12_OPTRI @@ -0,0 +1,35 @@ +1 17 +S 1 1.00 + 1.0389253 1.0000000 +S 1 1.00 + 0.1931279 1.0000000 +S 1 1.00 + 0.0721684 1.0000000 +S 1 1.00 + 0.0554719 1.0000000 +P 1 1.00 + 3.8458994 1.0000000 +P 1 1.00 + 0.5398595 1.0000000 +P 1 1.00 + 0.1471792 1.0000000 +P 1 1.00 + 0.0558262 1.0000000 +D 1 1.00 + 2.4645300 1.0000000 +D 1 1.00 + 0.3587744 1.0000000 +D 1 1.00 + 0.1399834 1.0000000 +D 1 1.00 + 0.0744374 1.0000000 +F 1 1.00 + 1.0663067 1.0000000 +F 1 1.00 + 0.4427746 1.0000000 +F 1 1.00 + 0.1896596 1.0000000 +G 1 1.00 + 0.6293324 1.0000000 +G 1 1.00 + 0.2806803 1.0000000 diff --git a/examples/auxbasis.H2.AVDZ_OPTRI b/examples/auxbasis.H2.AVDZ_OPTRI new file mode 100644 index 0000000..8a312ea --- /dev/null +++ b/examples/auxbasis.H2.AVDZ_OPTRI @@ -0,0 +1,34 @@ +1 8 +S 1 1.00 + 1.3200360 1.0000000 +S 1 1.00 + 0.2865400 1.0000000 +S 1 1.00 + 0.0813940 1.0000000 +P 1 1.00 + 2.6671610 1.0000000 +P 1 1.00 + 1.2510750 1.0000000 +P 1 1.00 + 0.2732020 1.0000000 +D 1 1.00 + 2.6047300 1.0000000 +D 1 1.00 + 0.7576340 1.0000000 +2 8 +S 1 1.00 + 1.3200360 1.0000000 +S 1 1.00 + 0.2865400 1.0000000 +S 1 1.00 + 0.0813940 1.0000000 +P 1 1.00 + 2.6671610 1.0000000 +P 1 1.00 + 1.2510750 1.0000000 +P 1 1.00 + 0.2732020 1.0000000 +D 1 1.00 + 2.6047300 1.0000000 +D 1 1.00 + 0.7576340 1.0000000 diff --git a/examples/auxbasis.H2.AVTZ_OPTRI b/examples/auxbasis.H2.AVTZ_OPTRI new file mode 100644 index 0000000..d7ee0cf --- /dev/null +++ b/examples/auxbasis.H2.AVTZ_OPTRI @@ -0,0 +1,38 @@ +1 9 +S 1 1.00 + 1.7470550 1.0000000 +S 1 1.00 + 0.4888250 1.0000000 +S 1 1.00 + 0.2076740 1.0000000 +P 1 1.00 + 4.8370960 1.0000000 +P 1 1.00 + 2.1141910 1.0000000 +P 1 1.00 + 0.7026260 1.0000000 +D 1 1.00 + 1.7849140 1.0000000 +D 1 1.00 + 0.6175130 1.0000000 +F 1 1.00 + 1.9187250 1.0000000 +2 9 +S 1 1.00 + 1.7470550 1.0000000 +S 1 1.00 + 0.4888250 1.0000000 +S 1 1.00 + 0.2076740 1.0000000 +P 1 1.00 + 4.8370960 1.0000000 +P 1 1.00 + 2.1141910 1.0000000 +P 1 1.00 + 0.7026260 1.0000000 +D 1 1.00 + 1.7849140 1.0000000 +D 1 1.00 + 0.6175130 1.0000000 +F 1 1.00 + 1.9187250 1.0000000 diff --git a/examples/auxbasis.H2.VDZ-RI b/examples/auxbasis.H2.VDZ-RI new file mode 100644 index 0000000..51ae8ef --- /dev/null +++ b/examples/auxbasis.H2.VDZ-RI @@ -0,0 +1,26 @@ +1 6 +S 1 1.00 + 5.1158895200 1.0000000 +S 1 1.00 + 1.1429652800 1.0000000 +S 1 1.00 + 0.29166153000 1.0000000 +P 1 1.00 + 1.9149640300 1.0000000 +P 1 1.00 + 0.98640124000 1.0000000 +D 1 1.00 + 1.1720834700 1.0000000 +2 6 +S 1 1.00 + 5.1158895200 1.0000000 +S 1 1.00 + 1.1429652800 1.0000000 +S 1 1.00 + 0.29166153000 1.0000000 +P 1 1.00 + 1.9149640300 1.0000000 +P 1 1.00 + 0.98640124000 1.0000000 +D 1 1.00 + 1.1720834700 1.0000000 diff --git a/examples/auxbasis.H2.VTZ-RI b/examples/auxbasis.H2.VTZ-RI new file mode 100644 index 0000000..b9e5e2f --- /dev/null +++ b/examples/auxbasis.H2.VTZ-RI @@ -0,0 +1,42 @@ +1 10 +S 1 1.00 + 8.5128275910 1.0000000 +S 1 1.00 + 1.8730891166 1.0000000 +S 1 1.00 + 0.52618426941 1.0000000 +S 1 1.00 + 0.28973989936 1.0000000 +P 1 1.00 + 2.3725491635 1.0000000 +P 1 1.00 + 1.1804084468 1.0000000 +P 1 1.00 + 0.60382204241 1.0000000 +D 1 1.00 + 1.8096373189 1.0000000 +D 1 1.00 + 1.1439726055 1.0000000 +F 1 1.00 + 1.8063060576 1.0000000 +2 10 +S 1 1.00 + 8.5128275910 1.0000000 +S 1 1.00 + 1.8730891166 1.0000000 +S 1 1.00 + 0.52618426941 1.0000000 +S 1 1.00 + 0.28973989936 1.0000000 +P 1 1.00 + 2.3725491635 1.0000000 +P 1 1.00 + 1.1804084468 1.0000000 +P 1 1.00 + 0.60382204241 1.0000000 +D 1 1.00 + 1.8096373189 1.0000000 +D 1 1.00 + 1.1439726055 1.0000000 +F 1 1.00 + 1.8063060576 1.0000000 diff --git a/examples/auxbasis.H2.VTZ_OPTRI b/examples/auxbasis.H2.VTZ_OPTRI new file mode 100644 index 0000000..025a531 --- /dev/null +++ b/examples/auxbasis.H2.VTZ_OPTRI @@ -0,0 +1,46 @@ +1 11 +S 1 1.00 + 2.0176510 1.0000000 +S 1 1.00 + 0.4616170 1.0000000 +S 1 1.00 + 0.1346590 1.0000000 +P 1 1.00 + 9.4397130 1.0000000 +P 1 1.00 + 1.0331850 1.0000000 +P 1 1.00 + 0.3718720 1.0000000 +D 1 1.00 + 2.2303390 1.0000000 +D 1 1.00 + 0.7029740 1.0000000 +D 1 1.00 + 0.3089650 1.0000000 +F 1 1.00 + 1.8671080 1.0000000 +F 1 1.00 + 0.7387620 1.0000000 +2 11 +S 1 1.00 + 2.0176510 1.0000000 +S 1 1.00 + 0.4616170 1.0000000 +S 1 1.00 + 0.1346590 1.0000000 +P 1 1.00 + 9.4397130 1.0000000 +P 1 1.00 + 1.0331850 1.0000000 +P 1 1.00 + 0.3718720 1.0000000 +D 1 1.00 + 2.2303390 1.0000000 +D 1 1.00 + 0.7029740 1.0000000 +D 1 1.00 + 0.3089650 1.0000000 +F 1 1.00 + 1.8671080 1.0000000 +F 1 1.00 + 0.7387620 1.0000000 diff --git a/examples/auxbasis.He.AVDZ-RI b/examples/auxbasis.He.AVDZ-RI new file mode 100644 index 0000000..7691adb --- /dev/null +++ b/examples/auxbasis.He.AVDZ-RI @@ -0,0 +1,15 @@ +1 7 +S 1 1.00 + 16.985710431 1.0000000 +S 1 1.00 + 3.5895822131 1.0000000 +S 1 1.00 + 0.56732036282 1.0000000 +S 1 1.00 + 0.33983194740 1.0000000 +P 1 1.00 + 5.1632496043 1.0000000 +P 1 1.00 + 1.8631232694 1.0000000 +P 1 1.00 + 0.54428914669 1.0000000 diff --git a/examples/auxbasis.He.AVDZ_OPTRI b/examples/auxbasis.He.AVDZ_OPTRI new file mode 100644 index 0000000..60ea054 --- /dev/null +++ b/examples/auxbasis.He.AVDZ_OPTRI @@ -0,0 +1,17 @@ +1 8 +S 1 1.00 + 2.0903700 1.0000000 +S 1 1.00 + 1.3972820 1.0000000 +S 1 1.00 + 0.1987340 1.0000000 +P 1 1.00 + 9.3168610 1.0000000 +P 1 1.00 + 4.0686780 1.0000000 +P 1 1.00 + 0.3995190 1.0000000 +D 1 1.00 + 3.1497420 1.0000000 +D 1 1.00 + 0.8377990 1.0000000 diff --git a/examples/auxbasis.He.AVTZ-RI b/examples/auxbasis.He.AVTZ-RI new file mode 100644 index 0000000..b1cf9e8 --- /dev/null +++ b/examples/auxbasis.He.AVTZ-RI @@ -0,0 +1,29 @@ +1 14 +S 1 1.00 + 23.476785180 1.0000000 +S 1 1.00 + 5.0583697048 1.0000000 +S 1 1.00 + 1.1854258656 1.0000000 +S 1 1.00 + 0.64142538607 1.0000000 +S 1 1.00 + 0.23980749063 1.0000000 +S 1 1.00 + 0.87263816280E-01 1.0000000 +P 1 1.00 + 7.3694323551 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1 1.00 + 0.56732036282 1.0000000 +P 1 1.00 + 5.1632496043 1.0000000 +P 1 1.00 + 1.8631232694 1.0000000 diff --git a/examples/auxbasis.He.VTZ-RI b/examples/auxbasis.He.VTZ-RI new file mode 100644 index 0000000..8ea83db --- /dev/null +++ b/examples/auxbasis.He.VTZ-RI @@ -0,0 +1,23 @@ +1 11 +S 1 1.00 + 23.476785180 1.0000000 +S 1 1.00 + 5.0583697048 1.0000000 +S 1 1.00 + 1.1854258656 1.0000000 +S 1 1.00 + 0.64142538607 1.0000000 +S 1 1.00 + 0.23980749063 1.0000000 +P 1 1.00 + 7.3694323551 1.0000000 +P 1 1.00 + 3.5138284206 1.0000000 +P 1 1.00 + 1.3223975385 1.0000000 +P 1 1.00 + 0.50249792118 1.0000000 +D 1 1.00 + 4.8572892242 1.0000000 +D 1 1.00 + 2.4757914715 1.0000000 diff --git a/examples/basis.B+.VDZ b/examples/basis.B+.VDZ new file mode 100644 index 0000000..c06d32f --- /dev/null +++ b/examples/basis.B+.VDZ @@ -0,0 +1,29 @@ +1 6 +S 8 1.00 + 4570.0000000 0.0006960 + 685.9000000 0.0053530 + 156.5000000 0.0271340 + 44.4700000 0.1013800 + 14.4800000 0.2720550 + 5.1310000 0.4484030 + 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1.0000000 +D 1 1.00 + 0.3480000 1.0000000 +D 1 1.00 + 0.1803000 1.0000000 +F 1 1.00 + 0.3250000 1.0000000 diff --git a/examples/basis.BeO.6-31Gs b/examples/basis.BeO.6-31Gs new file mode 100644 index 0000000..5b29944 --- /dev/null +++ b/examples/basis.BeO.6-31Gs @@ -0,0 +1,44 @@ +1 6 +S 6 1.00 + 1264.5857000 0.0019448 + 189.9368100 0.0148351 + 43.1590890 0.0720906 + 12.0986630 0.2371542 + 3.8063232 0.4691987 + 1.2728903 0.3565202 +S 3 1.00 + 3.1964631 -0.1126487 + 0.7478133 -0.2295064 + 0.2199663 1.1869167 +S 1 1.00 + 0.0823099 1.0000000 +P 3 1.00 + 3.1964631 0.0559802 + 0.7478133 0.2615506 + 0.2199663 0.7939723 +P 1 1.00 + 0.0823099 1.0000000 +D 1 1.00 + 0.4000000 1.0000000 +2 6 +S 6 1.00 + 5484.6717000 0.0018311 + 825.2349500 0.0139501 + 188.0469600 0.0684451 + 52.9645000 0.2327143 + 16.8975700 0.4701930 + 5.7996353 0.3585209 +S 3 1.00 + 15.5396160 -0.1107775 + 3.5999336 -0.1480263 + 1.0137618 1.1307670 +S 1 1.00 + 0.2700058 1.0000000 +P 3 1.00 + 15.5396160 0.0708743 + 3.5999336 0.3397528 + 1.0137618 0.7271586 +P 1 1.00 + 0.2700058 1.0000000 +D 1 1.00 + 0.8000000 1.0000000 diff --git a/examples/basis.BeO.def2-TZVPP b/examples/basis.BeO.def2-TZVPP new file mode 100644 index 0000000..4e506cd --- /dev/null +++ b/examples/basis.BeO.def2-TZVPP @@ -0,0 +1,58 @@ +1 9 +S 6 1.00 + 4700.2365626 0.23584389316E-03 + 704.82845622 0.18243791019E-02 + 160.43110478 0.93966148224E-02 + 45.425347336 0.36908924159E-01 + 14.798334125 0.10897561281 + 5.3512452537 0.21694284551 +S 2 1.00 + 2.1542044819 0.44695408857 + 0.93363744400 0.20866985771 +S 1 1.00 + 0.18791432989 1.0000000 +S 1 1.00 + 0.74648267947E-01 1.0000000 +S 1 1.00 + 0.32650484598E-01 1.0000000 +P 2 1.00 + 0.71695694366 -0.16877854032 + 0.19541932860 -0.51403419628 +P 1 1.00 + 3.6316917145 1.0000000 +P 1 1.00 + 0.60515465890E-01 1.0000000 +D 1 1.00 + 0.1800000 1.0000000 +2 11 +S 6 1.00 + 27032.3826310 0.21726302465E-03 + 4052.3871392 0.16838662199E-02 + 922.32722710 0.87395616265E-02 + 261.24070989 0.35239968808E-01 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mode 100644 index 0000000..b68676e --- /dev/null +++ b/examples/basis.H-.AVDZ @@ -0,0 +1,13 @@ +1 5 +S 3 1.00 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +S 1 1.00 + 0.1220000 1.0000000 +S 1 1.00 + 0.0297400 1.0000000 +P 1 1.00 + 0.7270000 1.0000000 +P 1 1.00 + 0.1410000 1.0000000 diff --git a/examples/basis.H-.AVQZ b/examples/basis.H-.AVQZ new file mode 100644 index 0000000..bad9b32 --- /dev/null +++ b/examples/basis.H-.AVQZ @@ -0,0 +1,31 @@ +1 14 +S 3 1.00 + 82.6400000 0.0020060 + 12.4100000 0.0153430 + 2.8240000 0.0755790 +S 1 1.00 + 0.7977000 1.0000000 +S 1 1.00 + 0.2581000 1.0000000 +S 1 1.00 + 0.0898900 1.0000000 +S 1 1.00 + 0.0236300 1.0000000 +P 1 1.00 + 2.2920000 1.0000000 +P 1 1.00 + 0.8380000 1.0000000 +P 1 1.00 + 0.2920000 1.0000000 +P 1 1.00 + 0.0848000 1.0000000 +D 1 1.00 + 2.0620000 1.0000000 +D 1 1.00 + 0.6620000 1.0000000 +D 1 1.00 + 0.1900000 1.0000000 +F 1 1.00 + 1.3970000 1.0000000 +F 1 1.00 + 0.3600000 1.0000000 diff --git a/examples/basis.H-.AVTZ b/examples/basis.H-.AVTZ new file mode 100644 index 0000000..aaacc2d --- /dev/null +++ b/examples/basis.H-.AVTZ @@ -0,0 +1,21 @@ +1 9 +S 3 1.00 + 33.8700000 0.0060680 + 5.0950000 0.0453080 + 1.1590000 0.2028220 +S 1 1.00 + 0.3258000 1.0000000 +S 1 1.00 + 0.1027000 1.0000000 +S 1 1.00 + 0.0252600 1.0000000 +P 1 1.00 + 1.4070000 1.0000000 +P 1 1.00 + 0.3880000 1.0000000 +P 1 1.00 + 0.1020000 1.0000000 +D 1 1.00 + 1.0570000 1.0000000 +D 1 1.00 + 0.2470000 1.0000000 diff --git a/examples/basis.H-.VDZ b/examples/basis.H-.VDZ new file mode 100644 index 0000000..bd58314 --- /dev/null +++ b/examples/basis.H-.VDZ @@ -0,0 +1,9 @@ +1 3 +S 3 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +S 1 + 0.1220000 1.0000000 +P 1 + 0.7270000 1.0000000 diff --git a/examples/basis.H-.VQZ b/examples/basis.H-.VQZ new file mode 100644 index 0000000..b8898ba --- /dev/null +++ b/examples/basis.H-.VQZ @@ -0,0 +1,23 @@ +1 10 +S 3 1.00 + 82.6400000 0.0020060 + 12.4100000 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1.0000000 +P 1 + 0.7270000 1.0000000 diff --git a/examples/basis.H2.VQZ b/examples/basis.H2.VQZ new file mode 100644 index 0000000..4d6be17 --- /dev/null +++ b/examples/basis.H2.VQZ @@ -0,0 +1,46 @@ +1 10 +S 3 1.00 + 82.6400000 0.0020060 + 12.4100000 0.0153430 + 2.8240000 0.0755790 +S 1 1.00 + 0.7977000 1.0000000 +S 1 1.00 + 0.2581000 1.0000000 +S 1 1.00 + 0.0898900 1.0000000 +P 1 1.00 + 2.2920000 1.0000000 +P 1 1.00 + 0.8380000 1.0000000 +P 1 1.00 + 0.2920000 1.0000000 +D 1 1.00 + 2.0620000 1.0000000 +D 1 1.00 + 0.6620000 1.0000000 +F 1 1.00 + 1.3970000 1.0000000 +2 10 +S 3 1.00 + 82.6400000 0.0020060 + 12.4100000 0.0153430 + 2.8240000 0.0755790 +S 1 1.00 + 0.7977000 1.0000000 +S 1 1.00 + 0.2581000 1.0000000 +S 1 1.00 + 0.0898900 1.0000000 +P 1 1.00 + 2.2920000 1.0000000 +P 1 1.00 + 0.8380000 1.0000000 +P 1 1.00 + 0.2920000 1.0000000 +D 1 1.00 + 2.0620000 1.0000000 +D 1 1.00 + 0.6620000 1.0000000 +F 1 1.00 + 1.3970000 1.0000000 diff --git a/examples/basis.H2.VTZ b/examples/basis.H2.VTZ new file mode 100644 index 0000000..244aeff --- /dev/null +++ b/examples/basis.H2.VTZ @@ -0,0 +1,30 @@ +1 6 +S 3 1.00 + 33.8700000 0.0060680 + 5.0950000 0.0453080 + 1.1590000 0.2028220 +S 1 1.00 + 0.3258000 1.0000000 +S 1 1.00 + 0.1027000 1.0000000 +P 1 1.00 + 1.4070000 1.0000000 +P 1 1.00 + 0.3880000 1.0000000 +D 1 1.00 + 1.0570000 1.0000000 +2 6 +S 3 1.00 + 33.8700000 0.0060680 + 5.0950000 0.0453080 + 1.1590000 0.2028220 +S 1 1.00 + 0.3258000 1.0000000 +S 1 1.00 + 0.1027000 1.0000000 +P 1 1.00 + 1.4070000 1.0000000 +P 1 1.00 + 0.3880000 1.0000000 +D 1 1.00 + 1.0570000 1.0000000 diff --git a/examples/basis.H2O.6-31G b/examples/basis.H2O.6-31G new file mode 100644 index 0000000..377b70b --- /dev/null +++ b/examples/basis.H2O.6-31G @@ -0,0 +1,34 @@ +1 5 +S 6 1.00 + 5484.6717000 0.0018311 + 825.2349500 0.0139501 + 188.0469600 0.0684451 + 52.9645000 0.2327143 + 16.8975700 0.4701930 + 5.7996353 0.3585209 +S 3 1.00 + 15.5396160 -0.1107775 + 3.5999336 -0.1480263 + 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0.356618546 +S 3 1.00 + 20.8479528 -0.108506975 + 4.80830834 -0.146451658 + 1.34406986 1.128688580 +S 1 1.00 + 0.358151393 1.0000000 +P 3 1.00 + 20.8479528 0.0716287243 + 4.80830834 0.3459121030 + 1.34406986 0.7224699570 +P 1 1.00 + 0.358151393 1.0000000 +D 1 1.00 + 0.8000000 1.0000000 +2 3 +S 3 1.00 + 18.7311370 0.03349460 + 2.8253937 0.23472695 + 0.6401217 0.81375733 +S 1 1.00 + 0.1612778 1.0000000 +P 1 1.00 + 1.1000000 1.0000000 diff --git a/examples/basis.He.6-31G b/examples/basis.He.6-31G new file mode 100644 index 0000000..75624ff --- /dev/null +++ b/examples/basis.He.6-31G @@ -0,0 +1,7 @@ +1 2 +S 3 1.00 + 38.4216340 0.0237660 + 5.7780300 0.1546790 + 1.2417740 0.4696300 +S 1 1.00 + 0.2979640 1.0000000 diff --git a/examples/basis.He.6-31Gss b/examples/basis.He.6-31Gss new file mode 100644 index 0000000..7b206f5 --- /dev/null +++ b/examples/basis.He.6-31Gss @@ -0,0 +1,9 @@ +1 3 +S 3 1.00 + 38.4216340 0.0237660 + 5.7780300 0.1546790 + 1.2417740 0.4696300 +S 1 1.00 + 0.2979640 1.0000000 +P 1 1.00 + 1.1000000 1.0000000 diff --git a/examples/basis.He.AVDZ b/examples/basis.He.AVDZ new file mode 100644 index 0000000..372ecf1 --- /dev/null +++ b/examples/basis.He.AVDZ @@ -0,0 +1,13 @@ +1 5 +S 3 1.00 + 38.3600000 0.0238090 + 5.7700000 0.1548910 + 1.2400000 0.4699870 +S 1 1.00 + 0.2976000 1.0000000 +S 1 1.00 + 0.0725500 1.0000000 +P 1 1.00 + 1.2750000 1.0000000 +P 1 1.00 + 0.2473000 1.0000000 diff --git a/examples/basis.He.AVTZ b/examples/basis.He.AVTZ new file mode 100644 index 0000000..7a99500 --- /dev/null +++ b/examples/basis.He.AVTZ @@ -0,0 +1,22 @@ +1 9 +S 4 1.00 + 234.0000000 0.0025870 + 35.1600000 0.0195330 + 7.9890000 0.0909980 + 2.2120000 0.2720500 +S 1 1.00 + 0.6669000 1.0000000 +S 1 1.00 + 0.2089000 1.0000000 +S 1 1.00 + 0.0513800 1.0000000 +P 1 1.00 + 3.0440000 1.0000000 +P 1 1.00 + 0.7580000 1.0000000 +P 1 1.00 + 0.1993000 1.0000000 +D 1 1.00 + 1.9650000 1.0000000 +D 1 1.00 + 0.4592000 1.0000000 diff --git a/examples/basis.He.V5Z b/examples/basis.He.V5Z new file mode 100644 index 0000000..079fa83 --- /dev/null +++ b/examples/basis.He.V5Z @@ -0,0 +1,34 @@ +1 15 +S 4 1.00 + 1145.0000000 0.0003590 + 171.7000000 0.0027710 + 39.0700000 0.0142510 + 11.0400000 0.0555660 +S 1 1.00 + 3.5660000 1.0000000 +S 1 1.00 + 1.2400000 1.0000000 +S 1 1.00 + 0.4473000 1.0000000 +S 1 1.00 + 0.1640000 1.0000000 +P 1 1.00 + 10.1530000 1.0000000 +P 1 1.00 + 3.6270000 1.0000000 +P 1 1.00 + 1.2960000 1.0000000 +P 1 1.00 + 0.4630000 1.0000000 +D 1 1.00 + 7.6660000 1.0000000 +D 1 1.00 + 2.6470000 1.0000000 +D 1 1.00 + 0.9140000 1.0000000 +F 1 1.00 + 5.4110000 1.0000000 +F 1 1.00 + 1.7070000 1.0000000 +G 1 1.00 + 3.4300000 1.0000000 diff --git a/examples/basis.He.VDZ b/examples/basis.He.VDZ new file mode 100644 index 0000000..b9ca7b5 --- /dev/null +++ b/examples/basis.He.VDZ @@ -0,0 +1,9 @@ +1 3 +S 3 1.00 + 38.3600000 0.0238090 + 5.7700000 0.1548910 + 1.2400000 0.4699870 +S 1 1.00 + 0.2976000 1.0000000 +P 1 1.00 + 1.2750000 1.0000000 diff --git a/examples/basis.He.VQZ b/examples/basis.He.VQZ new file mode 100644 index 0000000..05207b0 --- /dev/null +++ b/examples/basis.He.VQZ @@ -0,0 +1,24 @@ +1 10 +S 4 1.00 + 528.5000000 0.0009400 + 79.3100000 0.0072140 + 18.0500000 0.0359750 + 5.0850000 0.1277820 +S 1 1.00 + 1.6090000 1.0000000 +S 1 1.00 + 0.5363000 1.0000000 +S 1 1.00 + 0.1833000 1.0000000 +P 1 1.00 + 5.9940000 1.0000000 +P 1 1.00 + 1.7450000 1.0000000 +P 1 1.00 + 0.5600000 1.0000000 +D 1 1.00 + 4.2990000 1.0000000 +D 1 1.00 + 1.2230000 1.0000000 +F 1 1.00 + 2.6800000 1.0000000 diff --git a/examples/basis.He.VTZ b/examples/basis.He.VTZ new file mode 100644 index 0000000..4c61da7 --- /dev/null +++ b/examples/basis.He.VTZ @@ -0,0 +1,16 @@ +1 6 +S 4 1.00 + 234.0000000 0.0025870 + 35.1600000 0.0195330 + 7.9890000 0.0909980 + 2.2120000 0.2720500 +S 1 1.00 + 0.6669000 1.0000000 +S 1 1.00 + 0.2089000 1.0000000 +P 1 1.00 + 3.0440000 1.0000000 +P 1 1.00 + 0.7580000 1.0000000 +D 1 1.00 + 1.9650000 1.0000000 diff --git a/examples/basis.HeH+.0.16.6-31G b/examples/basis.HeH+.0.16.6-31G new file mode 100644 index 0000000..649b526 --- /dev/null +++ b/examples/basis.HeH+.0.16.6-31G @@ -0,0 +1,14 @@ +1 2 +S 3 1.00 + 38.4216340 0.0237660 + 5.7780300 0.1546790 + 1.2417740 0.4696300 +S 1 1.00 + 0.2979640 1.0000000 +2 2 +S 3 1.00 + 18.7311370 0.03349460 + 2.8253937 0.23472695 + 0.6401217 0.81375733 +S 1 1.00 + 0.1612778 1.0000000 diff --git a/examples/basis.HeH+.6-31G b/examples/basis.HeH+.6-31G new file mode 100644 index 0000000..649b526 --- /dev/null +++ b/examples/basis.HeH+.6-31G @@ -0,0 +1,14 @@ +1 2 +S 3 1.00 + 38.4216340 0.0237660 + 5.7780300 0.1546790 + 1.2417740 0.4696300 +S 1 1.00 + 0.2979640 1.0000000 +2 2 +S 3 1.00 + 18.7311370 0.03349460 + 2.8253937 0.23472695 + 0.6401217 0.81375733 +S 1 1.00 + 0.1612778 1.0000000 diff --git a/examples/basis.LiF.STO-3G b/examples/basis.LiF.STO-3G new file mode 100644 index 0000000..4654589 --- /dev/null +++ b/examples/basis.LiF.STO-3G @@ -0,0 +1,26 @@ +1 3 +S 3 1.00 + 16.1195750 0.15432897 + 2.9362007 0.53532814 + 0.7946505 0.44463454 +S 3 1.00 + 0.6362897 -0.09996723 + 0.1478601 0.39951283 + 0.0480887 0.70011547 +P 3 1.00 + 0.6362897 0.15591627 + 0.1478601 0.60768372 + 0.0480887 0.39195739 +2 3 +S 3 1.00 + 166.6791300 0.15432897 + 30.3608120 0.53532814 + 8.2168207 0.44463454 +S 3 1.00 + 6.4648032 -0.09996723 + 1.5022812 0.39951283 + 0.4885885 0.70011547 +P 3 1.00 + 6.4648032 0.15591627 + 1.5022812 0.60768372 + 0.4885885 0.39195739 diff --git a/examples/basis.LiH.0.04.6-31Gs b/examples/basis.LiH.0.04.6-31Gs new file mode 100644 index 0000000..902c10a --- /dev/null +++ b/examples/basis.LiH.0.04.6-31Gs @@ -0,0 +1,29 @@ +1 6 +S 6 1.00 + 642.4189200 0.0021426 + 96.7985150 0.0162089 + 22.0911210 0.0773156 + 6.2010703 0.2457860 + 1.9351177 0.4701890 + 0.6367358 0.3454708 +S 3 1.00 + 2.3249184 -0.0350917 + 0.6324306 -0.1912328 + 0.0790534 1.0839878 +S 1 1.00 + 0.0359620 1.0000000 +P 3 1.00 + 2.3249184 0.0089415 + 0.6324306 0.1410095 + 0.0790534 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/dev/null +++ b/examples/basis.LiH.6-31Gss @@ -0,0 +1,31 @@ +1 6 +S 6 1.00 + 642.4189200 0.0021426 + 96.7985150 0.0162089 + 22.0911210 0.0773156 + 6.2010703 0.2457860 + 1.9351177 0.4701890 + 0.6367358 0.3454708 +S 3 1.00 + 2.3249184 -0.0350917 + 0.6324306 -0.1912328 + 0.0790534 1.0839878 +S 1 1.00 + 0.0359620 1.0000000 +P 3 1.00 + 2.3249184 0.0089415 + 0.6324306 0.1410095 + 0.0790534 0.9453637 +P 1 1.00 + 0.0359620 1.0000000 +D 1 1.00 + 0.2000000 1.0000000 +2 3 +S 3 1.00 + 18.7311370 0.03349460 + 2.8253937 0.23472695 + 0.6401217 0.81375733 +S 1 1.00 + 0.1612778 1.0000000 +P 1 1.00 + 1.1000000 1.0000000 diff --git a/examples/basis.LiH.STO-3G b/examples/basis.LiH.STO-3G new file mode 100644 index 0000000..f436fcf --- /dev/null +++ b/examples/basis.LiH.STO-3G @@ -0,0 +1,18 @@ +1 1 +S 3 1.00 + 3.42525091 0.15432897 + 0.62391373 0.53532814 + 0.16885540 0.44463454 +2 3 +S 3 1.00 + 16.1195750 0.15432897 + 2.9362007 0.53532814 + 0.7946505 0.44463454 +S 3 1.00 + 0.6362897 -0.09996723 + 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1.0000000 diff --git a/examples/basis.LiH.def2-TZVPP b/examples/basis.LiH.def2-TZVPP new file mode 100644 index 0000000..ce6c1f5 --- /dev/null +++ b/examples/basis.LiH.def2-TZVPP @@ -0,0 +1,40 @@ +1 9 +S 6 1.00 + 6269.2628010 0.20540968826E-03 + 940.31612431 0.15916554089E-02 + 214.22107528 0.82869829707E-02 + 60.759840184 0.33856374249E-01 + 19.915152032 0.11103225876 + 7.3171509797 0.27449383329 +S 2 1.00 + 2.9724674216 0.23792456411 + 1.2639852314 0.30765411924 +S 1 1.00 + 0.51427489953 1.0000000 +S 1 1.00 + 0.77030885901E-01 1.0000000 +S 1 1.00 + 0.28938896433E-01 1.0000000 +P 1 1.00 + 0.4000000 1.0000000 +P 1 1.00 + 0.0600000 1.0000000 +P 1 1.00 + 3.3270000 1.0000000 +D 1 1.00 + 0.1319000 1.0000000 +2 5 +S 3 1.00 + 34.0613410 0.60251978E-02 + 5.1235746 0.45021094E-01 + 1.1646626 0.20189726 +S 1 1.00 + 0.32723041 1.0000000 +S 1 1.00 + 0.10307241 1.0000000 +P 1 1.00 + 1.40700000 1.0000000 +P 1 1.00 + 0.38800000 1.0000000 +D 1 1.00 + 1.05700000 1.0000000 diff --git a/examples/basis.Mg.VDZ b/examples/basis.Mg.VDZ new file mode 100644 index 0000000..632e379 --- /dev/null +++ b/examples/basis.Mg.VDZ @@ -0,0 +1,59 @@ +1 8 +S 11 1.00 + 47390.0000000 0.346023D-03 + 7108.0000000 0.268077D-02 + 1618.0000000 0.138367D-01 + 458.4000000 0.551767D-01 + 149.3000000 0.169660D+00 + 53.5900000 0.364703D+00 + 20.7000000 0.406856D+00 + 8.3840000 0.135089D+00 + 2.5420000 0.490884D-02 + 0.8787000 0.286460D-03 + 0.1077000 0.264590D-04 +S 11 1.00 + 47390.0000000 -0.877839D-04 + 7108.0000000 -0.674725D-03 + 1618.0000000 -0.355603D-02 + 458.4000000 -0.142154D-01 + 149.3000000 -0.476748D-01 + 53.5900000 -0.114892D+00 + 20.7000000 -0.200676D+00 + 8.3840000 -0.341224D-01 + 2.5420000 0.570454D+00 + 0.8787000 0.542309D+00 + 0.1077000 0.218128D-01 +S 11 1.00 + 47390.0000000 0.169628D-04 + 7108.0000000 0.129865D-03 + 1618.0000000 0.688831D-03 + 458.4000000 0.273533D-02 + 149.3000000 0.931224D-02 + 53.5900000 0.223265D-01 + 20.7000000 0.411195D-01 + 8.3840000 0.545642D-02 + 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0.0139501 + 188.0469600 0.0684451 + 52.9645000 0.2327143 + 16.8975700 0.4701930 + 5.7996353 0.3585209 +S 3 1.00 + 15.5396160 -0.1107775 + 3.5999336 -0.1480263 + 1.0137618 1.1307670 +S 1 1.00 + 0.2700058 1.0000000 +P 3 1.00 + 15.5396160 0.0708743 + 3.5999336 0.3397528 + 1.0137618 0.7271586 +P 1 1.00 + 0.2700058 1.0000000 +3 5 +S 6 1.00 + 5484.6717000 0.0018311 + 825.2349500 0.0139501 + 188.0469600 0.0684451 + 52.9645000 0.2327143 + 16.8975700 0.4701930 + 5.7996353 0.3585209 +S 3 1.00 + 15.5396160 -0.1107775 + 3.5999336 -0.1480263 + 1.0137618 1.1307670 +S 1 1.00 + 0.2700058 1.0000000 +P 3 1.00 + 15.5396160 0.0708743 + 3.5999336 0.3397528 + 1.0137618 0.7271586 +P 1 1.00 + 0.2700058 1.0000000 diff --git a/examples/basis.O3.6-31Gs b/examples/basis.O3.6-31Gs new file mode 100644 index 0000000..02bb05e --- /dev/null +++ b/examples/basis.O3.6-31Gs @@ -0,0 +1,66 @@ +1 6 +S 6 1.00 + 5484.6717000 0.0018311 + 825.2349500 0.0139501 + 188.0469600 0.0684451 + 52.9645000 0.2327143 + 16.8975700 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3.5999336 0.3397528 + 1.0137618 0.7271586 +P 1 1.00 + 0.2700058 1.0000000 +D 1 1.00 + 0.8000000 1.0000000 diff --git a/examples/basis.O3.VDZ b/examples/basis.O3.VDZ new file mode 100644 index 0000000..e532b49 --- /dev/null +++ b/examples/basis.O3.VDZ @@ -0,0 +1,87 @@ +1 6 +S 8 1.00 + 11720.0000000 0.0007100 + 1759.0000000 0.0054700 + 400.8000000 0.0278370 + 113.7000000 0.1048000 + 37.0300000 0.2830620 + 13.2700000 0.4487190 + 5.0250000 0.2709520 + 1.0130000 0.0154580 +S 8 1.00 + 11720.0000000 -0.0001600 + 1759.0000000 -0.0012630 + 400.8000000 -0.0062670 + 113.7000000 -0.0257160 + 37.0300000 -0.0709240 + 13.2700000 -0.1654110 + 5.0250000 -0.1169550 + 1.0130000 0.5573680 +S 1 1.00 + 0.3023000 1.0000000 +P 3 1.00 + 17.7000000 0.0430180 + 3.8540000 0.2289130 + 1.0460000 0.5087280 +P 1 1.00 + 0.2753000 1.0000000 +D 1 1.00 + 1.1850000 1.0000000 +2 6 +S 8 1.00 + 11720.0000000 0.0007100 + 1759.0000000 0.0054700 + 400.8000000 0.0278370 + 113.7000000 0.1048000 + 37.0300000 0.2830620 + 13.2700000 0.4487190 + 5.0250000 0.2709520 + 1.0130000 0.0154580 +S 8 1.00 + 11720.0000000 -0.0001600 + 1759.0000000 -0.0012630 + 400.8000000 -0.0062670 + 113.7000000 -0.0257160 + 37.0300000 -0.0709240 + 13.2700000 -0.1654110 + 5.0250000 -0.1169550 + 1.0130000 0.5573680 +S 1 1.00 + 0.3023000 1.0000000 +P 3 1.00 + 17.7000000 0.0430180 + 3.8540000 0.2289130 + 1.0460000 0.5087280 +P 1 1.00 + 0.2753000 1.0000000 +D 1 1.00 + 1.1850000 1.0000000 +3 6 +S 8 1.00 + 11720.0000000 0.0007100 + 1759.0000000 0.0054700 + 400.8000000 0.0278370 + 113.7000000 0.1048000 + 37.0300000 0.2830620 + 13.2700000 0.4487190 + 5.0250000 0.2709520 + 1.0130000 0.0154580 +S 8 1.00 + 11720.0000000 -0.0001600 + 1759.0000000 -0.0012630 + 400.8000000 -0.0062670 + 113.7000000 -0.0257160 + 37.0300000 -0.0709240 + 13.2700000 -0.1654110 + 5.0250000 -0.1169550 + 1.0130000 0.5573680 +S 1 1.00 + 0.3023000 1.0000000 +P 3 1.00 + 17.7000000 0.0430180 + 3.8540000 0.2289130 + 1.0460000 0.5087280 +P 1 1.00 + 0.2753000 1.0000000 +D 1 1.00 + 1.1850000 1.0000000 diff --git a/examples/basis.Sph.Ylm1 b/examples/basis.Sph.Ylm1 new file mode 100644 index 0000000..78e2fd0 --- /dev/null +++ b/examples/basis.Sph.Ylm1 @@ -0,0 +1,9 @@ +1 4 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm2 b/examples/basis.Sph.Ylm2 new file mode 100644 index 0000000..8ffe42c --- /dev/null +++ b/examples/basis.Sph.Ylm2 @@ -0,0 +1,19 @@ +1 9 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm3 b/examples/basis.Sph.Ylm3 new file mode 100644 index 0000000..9c24319 --- /dev/null +++ b/examples/basis.Sph.Ylm3 @@ -0,0 +1,33 @@ +1 16 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm4 b/examples/basis.Sph.Ylm4 new file mode 100644 index 0000000..e29e19f --- /dev/null +++ b/examples/basis.Sph.Ylm4 @@ -0,0 +1,51 @@ +1 25 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 diff --git a/examples/basis.Sph.Ylm5 b/examples/basis.Sph.Ylm5 new file mode 100644 index 0000000..1eb213c --- /dev/null +++ b/examples/basis.Sph.Ylm5 @@ -0,0 +1,73 @@ +1 36 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 diff --git a/examples/molecule.B+ b/examples/molecule.B+ new file mode 100644 index 0000000..b1e4e9f --- /dev/null +++ b/examples/molecule.B+ @@ -0,0 +1,4 @@ +# nAt nEl nCore nRyd + 1 4 0 0 +# Znuc x y z + 5. 0.0 0.0 0.0 diff --git a/examples/molecule.BH b/examples/molecule.BH new file mode 100644 index 0000000..af7aed9 --- /dev/null +++ b/examples/molecule.BH @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 6 2 0 +# Znuc x y z + 1. 0. 0. 0. + 5. 0. 0. 2.3281424179 diff --git a/examples/molecule.BN b/examples/molecule.BN new file mode 100644 index 0000000..e54aecc --- /dev/null +++ b/examples/molecule.BN @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 12 0 0 +# Znuc x y z + 5. 0. 0. 0. + 7. 0. 0. 2.420738991 diff --git a/examples/molecule.BN.1.2 b/examples/molecule.BN.1.2 new file mode 100644 index 0000000..4038213 --- /dev/null +++ b/examples/molecule.BN.1.2 @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 12 4 0 +# Znuc x y z +5. 0. 0. 0.6 +7. 0. 0. -0.6 \ No newline at end of file diff --git a/examples/molecule.Be b/examples/molecule.Be new file mode 100644 index 0000000..67ee9ac --- /dev/null +++ b/examples/molecule.Be @@ -0,0 +1,4 @@ +# nAt nEl nCore nRyd + 1 4 0 0 +# Znuc x y z + Be 0.0 0.0 0.0 diff --git a/examples/molecule.BeO b/examples/molecule.BeO new file mode 100644 index 0000000..7c12d0d --- /dev/null +++ b/examples/molecule.BeO @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 12 4 10 +# Znuc x y z + 4. 0. 0. 0. + 8. 0. 0. 2.5148473456 diff --git a/examples/molecule.Bo b/examples/molecule.Bo new file mode 100644 index 0000000..0c6668c --- /dev/null +++ b/examples/molecule.Bo @@ -0,0 +1,4 @@ +# nAt nEl nCore nRyd + 1 4 0 0 +# Znuc x y z + 0. 0.0 0.0 0.0 diff --git a/examples/molecule.C2 b/examples/molecule.C2 new file mode 100644 index 0000000..cdd2d5c --- /dev/null +++ b/examples/molecule.C2 @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 12 4 0 +# Znuc x y z + 6. 0. 0. 0.000 + 6. 0. 0. 2.348041233 diff --git a/examples/molecule.CH+ b/examples/molecule.CH+ new file mode 100644 index 0000000..36e5145 --- /dev/null +++ b/examples/molecule.CH+ @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 6 2 0 +# Znuc x y z + 6. 0. 0. 0.000 + 1. 0. 0. 2.1164931072 diff --git a/examples/molecule.CO b/examples/molecule.CO new file mode 100644 index 0000000..2317240 --- /dev/null +++ b/examples/molecule.CO @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 14 4 0 +# Znuc x y z + 6. 0. 0. 0.000 + 8. 0. 0. 2.132 diff --git a/examples/molecule.F2 b/examples/molecule.F2 new file mode 100644 index 0000000..e2925d6 --- /dev/null +++ b/examples/molecule.F2 @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 18 4 0 +# Znuc x y z + 9. 0. 0. 0.000 + 9. 0. 0. 2.668 diff --git a/examples/molecule.H- b/examples/molecule.H- new file mode 100644 index 0000000..af67cc6 --- /dev/null +++ b/examples/molecule.H- @@ -0,0 +1,4 @@ +# nAt nEl nCore nRyd + 1 2 0 0 +# Znuc x y z + 1. 0.0 0.0 0.0 diff --git a/examples/molecule.H2 b/examples/molecule.H2 new file mode 100644 index 0000000..49c8530 --- /dev/null +++ b/examples/molecule.H2 @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 2 0 0 +# Znuc x y z + H 0. 0. -0.7 + H 0. 0. +0.7 diff --git a/examples/molecule.H2O b/examples/molecule.H2O new file mode 100644 index 0000000..89724a4 --- /dev/null +++ b/examples/molecule.H2O @@ -0,0 +1,6 @@ +# nAt nEl nCore nRyd + 3 10 2 0 +# Znuc x y z + 8. 0. 0. 0. + 1. -1.430428706 0. -1.107156965 + 1. 1.430428706 0. -1.107156965 diff --git a/examples/molecule.HF b/examples/molecule.HF new file mode 100644 index 0000000..7265345 --- /dev/null +++ b/examples/molecule.HF @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 10 2 0 +# Znuc x y z + 9. 0. 0. 0.000 + 1. 0. 0. 1.733 diff --git a/examples/molecule.He b/examples/molecule.He new file mode 100644 index 0000000..0a9db5b --- /dev/null +++ b/examples/molecule.He @@ -0,0 +1,4 @@ +# nAt nEl nEla nElb nCore nRyd + 1 2 0 0 0 0 +# Znuc x y z + He 0.0 0.0 0.0 diff --git a/examples/molecule.HeH+ b/examples/molecule.HeH+ new file mode 100644 index 0000000..97c63b2 --- /dev/null +++ b/examples/molecule.HeH+ @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 2 0 0 +# Znuc x y z + 2. 0. 0. -0.5 + 1. 0. 0. +0.5 diff --git a/examples/molecule.Li2 b/examples/molecule.Li2 new file mode 100644 index 0000000..668e339 --- /dev/null +++ b/examples/molecule.Li2 @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 6 0 0 +# Znuc x y z + 3. 0. 0. 0.000 + 3. 0. 0. 5.051 diff --git a/examples/molecule.LiF b/examples/molecule.LiF new file mode 100644 index 0000000..29e82af --- /dev/null +++ b/examples/molecule.LiF @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 12 4 0 +# Znuc x y z + 3. 0. 0. 0.000 + 9. 0. 0. 2.955 diff --git a/examples/molecule.LiH b/examples/molecule.LiH new file mode 100644 index 0000000..16c7c93 --- /dev/null +++ b/examples/molecule.LiH @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 4 0 0 +# Znuc x y z + 3. 0. 0. 0.000 + 1. 0. 0. 3.015 diff --git a/examples/molecule.Mg b/examples/molecule.Mg new file mode 100644 index 0000000..f385660 --- /dev/null +++ b/examples/molecule.Mg @@ -0,0 +1,4 @@ +# nAt nEl nCore nRyd + 1 12 0 0 +# Znuc x y z + 12. 0.0 0.0 0.0 diff --git a/examples/molecule.N2 b/examples/molecule.N2 new file mode 100644 index 0000000..7730e05 --- /dev/null +++ b/examples/molecule.N2 @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 14 0 0 +# Znuc x y z + 7. 0. 0. 0. + 7. 0. 0. 2.704 diff --git a/examples/molecule.Ne b/examples/molecule.Ne new file mode 100644 index 0000000..a0a7bc2 --- /dev/null +++ b/examples/molecule.Ne @@ -0,0 +1,4 @@ +# nAt nEl nCore nRyd + 1 10 0 0 +# Znuc x y z + Ne 0.0 0.0 0.0 diff --git a/examples/molecule.O2 b/examples/molecule.O2 new file mode 100644 index 0000000..45edf7e --- /dev/null +++ b/examples/molecule.O2 @@ -0,0 +1,5 @@ +# nAt nEl nCore nRyd + 2 16 4 0 +# Znuc x y z + 8. 0. 0. -1.13384 + 8. 0. 0. +1.13384 diff --git a/examples/molecule.O3 b/examples/molecule.O3 new file mode 100644 index 0000000..bb96000 --- /dev/null +++ b/examples/molecule.O3 @@ -0,0 +1,6 @@ +# nAt nEl nCore nRyd + 3 24 6 0 +# Znuc x y z +8. 0.0000 0.0000 0.0000 +8. 0.0000 2.05696689 1.26554959 +8. 0.0000 -2.05696689 1.26554959 diff --git a/examples/molecule.O3-OM b/examples/molecule.O3-OM new file mode 100644 index 0000000..25fbff0 --- /dev/null +++ b/examples/molecule.O3-OM @@ -0,0 +1,6 @@ +# nAt nEl nCore nRyd + 3 24 6 0 +# Znuc x y z +8. 0.00000 0.16401 -1.09584 +8. -0.00000 -0.51280 0.00000 +8. -0.00000 0.16401 1.09584 diff --git a/examples/molecule.O3-RM b/examples/molecule.O3-RM new file mode 100644 index 0000000..d64366e --- /dev/null +++ b/examples/molecule.O3-RM @@ -0,0 +1,6 @@ +# nAt nEl nCore nRyd + 3 24 6 0 +# Znuc x y z +8. 0.00000 0.65550 -0.73139 +8. -0.00000 -0.61386 0.00000 +8. 0.00000 0.65550 0.73139 diff --git a/examples/molecule.O3-TS b/examples/molecule.O3-TS new file mode 100644 index 0000000..84e7879 --- /dev/null +++ b/examples/molecule.O3-TS @@ -0,0 +1,6 @@ +# nAt nEl nCore nRyd + 3 24 6 0 +# Znuc x y z +8. 0.00000 0.47484 -0.95552 +8. -0.00000 -0.58637 0.00000 +8. 0.00000 0.47484 0.95552 diff --git a/examples/molecule.sph b/examples/molecule.sph new file mode 100644 index 0000000..fa48962 --- /dev/null +++ b/examples/molecule.sph @@ -0,0 +1,4 @@ +# nAt nEl nCore nRyd + 1 2 0 0 +# Znuc x y z + 0. 0.0 0.0 0.0