From 862b34099a9d8fea8856eef83e892fa6c1428ddc Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 17 Mar 2020 21:34:59 +0100 Subject: [PATCH] more examples --- examples/basis.Be.6-31+g_star | 26 +++++++++++++ examples/basis.Be.aug-cc-pvdz | 35 +++++++++++++++++ examples/basis.Be.aug-cc-pvtz | 54 ++++++++++++++++++++++++++ examples/basis.Be.cc-pvtz | 40 +++++++++++++++++++ examples/basis.Be.sto-3g | 13 +++++++ examples/basis.F2.aug-cc-pvdz | 71 ++++++++++++++++++++++++++++++++++ examples/basis.He.6-31g | 7 ++++ examples/basis.He.cc-pvtz | 16 ++++++++ examples/basis.LiH.aug-cc-pvdz | 49 +++++++++++++++++++++++ examples/basis.Ne.cc-pvtz | 39 +++++++++++++++++++ input/basis | 53 ++++++++++++++----------- input/weight | 53 ++++++++++++++----------- 12 files changed, 412 insertions(+), 44 deletions(-) create mode 100644 examples/basis.Be.6-31+g_star create mode 100644 examples/basis.Be.aug-cc-pvdz create mode 100644 examples/basis.Be.aug-cc-pvtz create mode 100644 examples/basis.Be.cc-pvtz create mode 100644 examples/basis.Be.sto-3g create mode 100644 examples/basis.F2.aug-cc-pvdz create mode 100644 examples/basis.He.6-31g create mode 100644 examples/basis.He.cc-pvtz create mode 100644 examples/basis.LiH.aug-cc-pvdz create mode 100644 examples/basis.Ne.cc-pvtz diff --git a/examples/basis.Be.6-31+g_star b/examples/basis.Be.6-31+g_star new file mode 100644 index 0000000..d92a3df --- /dev/null +++ b/examples/basis.Be.6-31+g_star @@ -0,0 +1,26 @@ +1 8 +S 6 + 1 1264.5857000 0.0019448 + 2 189.9368100 0.0148351 + 3 43.1590890 0.0720906 + 4 12.0986630 0.2371542 + 5 3.8063232 0.4691987 + 6 1.2728903 0.3565202 +S 3 + 1 3.1964631 -0.1126487 + 2 0.7478133 -0.2295064 + 3 0.2199663 1.1869167 +P 3 + 1 3.1964631 0.0559802 + 2 0.7478133 0.2615506 + 3 0.2199663 0.7939723 +S 1 + 1 0.0823099 1.0000000 +P 1 + 1 0.0823099 1.0000000 +S 1 + 1 0.0207000 1.0000000 +P 1 + 1 0.0207000 1.0000000 +D 1 + 1 0.4000000 1.0000000 diff --git a/examples/basis.Be.aug-cc-pvdz b/examples/basis.Be.aug-cc-pvdz new file mode 100644 index 0000000..6d7be41 --- /dev/null +++ b/examples/basis.Be.aug-cc-pvdz @@ -0,0 +1,35 @@ +1 9 +S 8 + 1 2940.0000000 0.0006800 + 2 441.2000000 0.0052360 + 3 100.5000000 0.0266060 + 4 28.4300000 0.0999930 + 5 9.1690000 0.2697020 + 6 3.1960000 0.4514690 + 7 1.1590000 0.2950740 + 8 0.1811000 0.0125870 +S 8 + 1 2940.0000000 -0.0001230 + 2 441.2000000 -0.0009660 + 3 100.5000000 -0.0048310 + 4 28.4300000 -0.0193140 + 5 9.1690000 -0.0532800 + 6 3.1960000 -0.1207230 + 7 1.1590000 -0.1334350 + 8 0.1811000 0.5307670 +S 1 + 1 0.0589000 1.0000000 +S 1 + 1 0.0187700 1.0000000 +P 3 + 1 3.6190000 0.0291110 + 2 0.7110000 0.1693650 + 3 0.1951000 0.5134580 +P 1 + 1 0.0601800 1.0000000 +P 1 + 1 0.0085000 1.0000000 +D 1 + 1 0.2380000 1.0000000 +D 1 + 1 0.0740000 1.0000000 diff --git a/examples/basis.Be.aug-cc-pvtz b/examples/basis.Be.aug-cc-pvtz new file mode 100644 index 0000000..44e53c2 --- /dev/null +++ b/examples/basis.Be.aug-cc-pvtz @@ -0,0 +1,54 @@ +1 14 +S 11 +1 6.863000E+03 2.360000E-04 +2 1.030000E+03 1.826000E-03 +3 2.347000E+02 9.452000E-03 +4 6.656000E+01 3.795700E-02 +5 2.169000E+01 1.199650E-01 +6 7.734000E+00 2.821620E-01 +7 2.916000E+00 4.274040E-01 +8 1.130000E+00 2.662780E-01 +9 2.577000E-01 1.819300E-02 +10 1.101000E-01 -7.275000E-03 +11 4.409000E-02 1.903000E-03 +S 11 +1 6.863000E+03 -4.300000E-05 +2 1.030000E+03 -3.330000E-04 +3 2.347000E+02 -1.736000E-03 +4 6.656000E+01 -7.012000E-03 +5 2.169000E+01 -2.312600E-02 +6 7.734000E+00 -5.813800E-02 +7 2.916000E+00 -1.145560E-01 +8 1.130000E+00 -1.359080E-01 +9 2.577000E-01 2.280260E-01 +10 1.101000E-01 5.774410E-01 +11 4.409000E-02 3.178730E-01 +S 1 +1 2.577000E-01 1.000000E+00 +S 1 +1 4.409000E-02 1.000000E+00 +S 1 +1 1.470000E-02 1.000000E+00 +P 5 +1 7.436000E+00 1.073600E-02 +2 1.577000E+00 6.285400E-02 +3 4.352000E-01 2.481800E-01 +4 1.438000E-01 5.236990E-01 +5 4.994000E-02 3.534250E-01 +P 1 +1 1.438000E-01 1.000000E+00 +P 1 +1 4.994000E-02 1.000000E+00 +P 1 +1 9.300000E-03 1.000000E+00 +D 1 +1 3.493000E-01 1.000000E+00 +D 1 +1 1.724000E-01 1.000000E+00 +D 1 +1 5.880000E-02 1.000000E+00 +F 1 +1 3.423000E-01 1.0000000 +F 1 +1 1.188000E-01 1.000000E+00 + diff --git a/examples/basis.Be.cc-pvtz b/examples/basis.Be.cc-pvtz new file mode 100644 index 0000000..93386d7 --- /dev/null +++ b/examples/basis.Be.cc-pvtz @@ -0,0 +1,40 @@ +1 10 +S 9 + 1 6863.0000000 0.0002360 + 2 1030.0000000 0.0018260 + 3 234.7000000 0.0094520 + 4 66.5600000 0.0379570 + 5 21.6900000 0.1199650 + 6 7.7340000 0.2821620 + 7 2.9160000 0.4274040 + 8 1.1300000 0.2662780 + 9 0.1101000 -0.0072750 +S 9 + 1 6863.0000000 -0.0000430 + 2 1030.0000000 -0.0003330 + 3 234.7000000 -0.0017360 + 4 66.5600000 -0.0070120 + 5 21.6900000 -0.0231260 + 6 7.7340000 -0.0581380 + 7 2.9160000 -0.1145560 + 8 1.1300000 -0.1359080 + 9 0.1101000 0.5774410 +S 1 + 1 0.2577000 1.0000000 +S 1 + 1 0.0440900 1.0000000 +P 3 + 1 7.4360000 0.0107360 + 2 1.5770000 0.0628540 + 3 0.4352000 0.2481800 +P 1 + 1 0.1438000 1.0000000 +P 1 + 1 0.0499400 1.0000000 +D 1 + 1 0.3480000 1.0000000 +D 1 + 1 0.1803000 1.0000000 +F 1 + 1 0.3250000 1.0000000 + diff --git a/examples/basis.Be.sto-3g b/examples/basis.Be.sto-3g new file mode 100644 index 0000000..0e9b57e --- /dev/null +++ b/examples/basis.Be.sto-3g @@ -0,0 +1,13 @@ +1 3 +S 3 + 1 30.1678710 0.15432897 + 2 5.4951153 0.53532814 + 3 1.4871927 0.44463454 +S 3 + 1 1.3148331 -0.0999672 + 2 0.3055389 0.3995128 + 3 0.0993707 0.7001155 +P 3 + 1 1.3148331 0.1559163 + 2 0.3055389 0.6076837 + 3 0.0993707 0.3919574 diff --git a/examples/basis.F2.aug-cc-pvdz b/examples/basis.F2.aug-cc-pvdz new file mode 100644 index 0000000..09309f6 --- /dev/null +++ b/examples/basis.F2.aug-cc-pvdz @@ -0,0 +1,71 @@ +1 9 +S 8 + 1 14710.0000000 0.0007210 + 2 2207.0000000 0.0055530 + 3 502.8000000 0.0282670 + 4 142.6000000 0.1064440 + 5 46.4700000 0.2868140 + 6 16.7000000 0.4486410 + 7 6.3560000 0.2647610 + 8 1.3160000 0.0153330 +S 8 + 1 14710.0000000 -0.0001650 + 2 2207.0000000 -0.0013080 + 3 502.8000000 -0.0064950 + 4 142.6000000 -0.0266910 + 5 46.4700000 -0.0736900 + 6 16.7000000 -0.1707760 + 7 6.3560000 -0.1123270 + 8 1.3160000 0.5628140 +S 1 + 1 0.3897000 1.0000000 +S 1 + 1 0.0986300 1.0000000 +P 3 + 1 22.6700000 0.0448780 + 2 4.9770000 0.2357180 + 3 1.3470000 0.5085210 +P 1 + 1 0.3471000 1.0000000 +P 1 + 1 0.0850200 1.0000000 +D 1 + 1 1.6400000 1.0000000 +D 1 + 1 0.4640000 1.0000000 +2 9 +S 8 + 1 14710.0000000 0.0007210 + 2 2207.0000000 0.0055530 + 3 502.8000000 0.0282670 + 4 142.6000000 0.1064440 + 5 46.4700000 0.2868140 + 6 16.7000000 0.4486410 + 7 6.3560000 0.2647610 + 8 1.3160000 0.0153330 +S 8 + 1 14710.0000000 -0.0001650 + 2 2207.0000000 -0.0013080 + 3 502.8000000 -0.0064950 + 4 142.6000000 -0.0266910 + 5 46.4700000 -0.0736900 + 6 16.7000000 -0.1707760 + 7 6.3560000 -0.1123270 + 8 1.3160000 0.5628140 +S 1 + 1 0.3897000 1.0000000 +S 1 + 1 0.0986300 1.0000000 +P 3 + 1 22.6700000 0.0448780 + 2 4.9770000 0.2357180 + 3 1.3470000 0.5085210 +P 1 + 1 0.3471000 1.0000000 +P 1 + 1 0.0850200 1.0000000 +D 1 + 1 1.6400000 1.0000000 +D 1 + 1 0.4640000 1.0000000 + diff --git a/examples/basis.He.6-31g b/examples/basis.He.6-31g new file mode 100644 index 0000000..0a75001 --- /dev/null +++ b/examples/basis.He.6-31g @@ -0,0 +1,7 @@ +1 2 +S 3 + 1 38.4216340 0.0237660 + 2 5.7780300 0.1546790 + 3 1.2417740 0.4696300 +S 1 + 1 0.2979640 1.0000000 diff --git a/examples/basis.He.cc-pvtz b/examples/basis.He.cc-pvtz new file mode 100644 index 0000000..c08616f --- /dev/null +++ b/examples/basis.He.cc-pvtz @@ -0,0 +1,16 @@ +1 6 +S 4 + 1 234.0000000 0.0025870 + 2 35.1600000 0.0195330 + 3 7.9890000 0.0909980 + 4 2.2120000 0.2720500 +S 1 + 1 0.6669000 1.0000000 +S 1 + 1 0.2089000 1.0000000 +P 1 + 1 3.0440000 1.0000000 +P 1 + 1 0.7580000 1.0000000 +D 1 + 1 1.9650000 1.0000000 diff --git a/examples/basis.LiH.aug-cc-pvdz b/examples/basis.LiH.aug-cc-pvdz new file mode 100644 index 0000000..20bc6a7 --- /dev/null +++ b/examples/basis.LiH.aug-cc-pvdz @@ -0,0 +1,49 @@ +1 9 +S 8 + 1 1469.0000000 0.0007660 + 2 220.5000000 0.0058920 + 3 50.2600000 0.0296710 + 4 14.2400000 0.1091800 + 5 4.5810000 0.2827890 + 6 1.5800000 0.4531230 + 7 0.5640000 0.2747740 + 8 0.0734500 0.0097510 +S 8 + 1 1469.0000000 -0.0001200 + 2 220.5000000 -0.0009230 + 3 50.2600000 -0.0046890 + 4 14.2400000 -0.0176820 + 5 4.5810000 -0.0489020 + 6 1.5800000 -0.0960090 + 7 0.5640000 -0.1363800 + 8 0.0734500 0.5751020 +S 1 + 1 0.0280500 1.0000000 +S 1 + 1 0.0086400 1.0000000 +P 3 + 1 1.5340000 0.0227840 + 2 0.2749000 0.1391070 + 3 0.0736200 0.5003750 +P 1 + 1 0.0240300 1.0000000 +P 1 + 1 0.0057900 1.0000000 +D 1 + 1 0.1239000 1.0000000 +D 1 + 1 0.0725000 1.0000000 +2 5 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +S 1 + 1 0.0297400 1.0000000 +P 1 + 1 0.7270000 1.0000000 +P 1 + 1 0.1410000 1.0000000 + diff --git a/examples/basis.Ne.cc-pvtz b/examples/basis.Ne.cc-pvtz new file mode 100644 index 0000000..6f3d2a9 --- /dev/null +++ b/examples/basis.Ne.cc-pvtz @@ -0,0 +1,39 @@ +1 10 +S 8 + 1 24350.0000000 0.0005020 + 2 3650.0000000 0.0038810 + 3 829.6000000 0.0199970 + 4 234.0000000 0.0784180 + 5 75.6100000 0.2296760 + 6 26.7300000 0.4327220 + 7 9.9270000 0.3506420 + 8 1.1020000 -0.0076450 +S 8 + 1 24350.0000000 -0.0001180 + 2 3650.0000000 -0.0009150 + 3 829.6000000 -0.0047370 + 4 234.0000000 -0.0192330 + 5 75.6100000 -0.0603690 + 6 26.7300000 -0.1425080 + 7 9.9270000 -0.1777100 + 8 1.1020000 0.6058360 +S 1 + 1 2.8360000 1.0000000 +S 1 + 1 0.3782000 1.0000000 +P 3 + 1 54.7000000 0.0171510 + 2 12.4300000 0.1076560 + 3 3.6790000 0.3216810 +P 1 + 1 1.1430000 1.0000000 +P 1 + 1 0.3300000 1.0000000 +D 1 + 1 4.0140000 1.0000000 +D 1 + 1 1.0960000 1.0000000 +F 1 + 1 2.5440000 1.0000000 + + diff --git a/input/basis b/input/basis index d92a3df..6d7be41 100644 --- a/input/basis +++ b/input/basis @@ -1,26 +1,35 @@ -1 8 -S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 -S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 +1 9 +S 8 + 1 2940.0000000 0.0006800 + 2 441.2000000 0.0052360 + 3 100.5000000 0.0266060 + 4 28.4300000 0.0999930 + 5 9.1690000 0.2697020 + 6 3.1960000 0.4514690 + 7 1.1590000 0.2950740 + 8 0.1811000 0.0125870 +S 8 + 1 2940.0000000 -0.0001230 + 2 441.2000000 -0.0009660 + 3 100.5000000 -0.0048310 + 4 28.4300000 -0.0193140 + 5 9.1690000 -0.0532800 + 6 3.1960000 -0.1207230 + 7 1.1590000 -0.1334350 + 8 0.1811000 0.5307670 +S 1 + 1 0.0589000 1.0000000 +S 1 + 1 0.0187700 1.0000000 P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 + 1 3.6190000 0.0291110 + 2 0.7110000 0.1693650 + 3 0.1951000 0.5134580 P 1 - 1 0.0823099 1.0000000 -S 1 - 1 0.0207000 1.0000000 + 1 0.0601800 1.0000000 P 1 - 1 0.0207000 1.0000000 + 1 0.0085000 1.0000000 D 1 - 1 0.4000000 1.0000000 + 1 0.2380000 1.0000000 +D 1 + 1 0.0740000 1.0000000 diff --git a/input/weight b/input/weight index d92a3df..6d7be41 100644 --- a/input/weight +++ b/input/weight @@ -1,26 +1,35 @@ -1 8 -S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 -S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 +1 9 +S 8 + 1 2940.0000000 0.0006800 + 2 441.2000000 0.0052360 + 3 100.5000000 0.0266060 + 4 28.4300000 0.0999930 + 5 9.1690000 0.2697020 + 6 3.1960000 0.4514690 + 7 1.1590000 0.2950740 + 8 0.1811000 0.0125870 +S 8 + 1 2940.0000000 -0.0001230 + 2 441.2000000 -0.0009660 + 3 100.5000000 -0.0048310 + 4 28.4300000 -0.0193140 + 5 9.1690000 -0.0532800 + 6 3.1960000 -0.1207230 + 7 1.1590000 -0.1334350 + 8 0.1811000 0.5307670 +S 1 + 1 0.0589000 1.0000000 +S 1 + 1 0.0187700 1.0000000 P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 + 1 3.6190000 0.0291110 + 2 0.7110000 0.1693650 + 3 0.1951000 0.5134580 P 1 - 1 0.0823099 1.0000000 -S 1 - 1 0.0207000 1.0000000 + 1 0.0601800 1.0000000 P 1 - 1 0.0207000 1.0000000 + 1 0.0085000 1.0000000 D 1 - 1 0.4000000 1.0000000 + 1 0.2380000 1.0000000 +D 1 + 1 0.0740000 1.0000000