diff --git a/examples/basis.Be.AVTZ b/examples/basis.Be.AVTZ new file mode 100644 index 0000000..aa5901e --- /dev/null +++ b/examples/basis.Be.AVTZ @@ -0,0 +1,53 @@ +1 14 +S 11 1.00 + 6.863000D+03 2.360000D-04 + 1.030000D+03 1.826000D-03 + 2.347000D+02 9.452000D-03 + 6.656000D+01 3.795700D-02 + 2.169000D+01 1.199650D-01 + 7.734000D+00 2.821620D-01 + 2.916000D+00 4.274040D-01 + 1.130000D+00 2.662780D-01 + 2.577000D-01 1.819300D-02 + 1.101000D-01 -7.275000D-03 + 4.409000D-02 1.903000D-03 +S 11 1.00 + 6.863000D+03 -4.300000D-05 + 1.030000D+03 -3.330000D-04 + 2.347000D+02 -1.736000D-03 + 6.656000D+01 -7.012000D-03 + 2.169000D+01 -2.312600D-02 + 7.734000D+00 -5.813800D-02 + 2.916000D+00 -1.145560D-01 + 1.130000D+00 -1.359080D-01 + 2.577000D-01 2.280260D-01 + 1.101000D-01 5.774410D-01 + 4.409000D-02 3.178730D-01 +S 1 1.00 + 2.577000D-01 1.000000D+00 +S 1 1.00 + 4.409000D-02 1.000000D+00 +S 1 1.00 + 1.470000D-02 1.000000D+00 +P 5 1.00 + 7.436000D+00 1.073600D-02 + 1.577000D+00 6.285400D-02 + 4.352000D-01 2.481800D-01 + 1.438000D-01 5.236990D-01 + 4.994000D-02 3.534250D-01 +P 1 1.00 + 1.438000D-01 1.000000D+00 +P 1 1.00 + 4.994000D-02 1.000000D+00 +P 1 1.00 + 9.300000D-03 1.000000D+00 +D 1 1.00 + 3.493000D-01 1.000000D+00 +D 1 1.00 + 1.724000D-01 1.000000D+00 +D 1 1.00 + 5.880000D-02 1.000000D+00 +F 1 1.00 + 3.423000D-01 1.0000000 +F 1 1.00 + 1.188000D-01 1.000000D+00 diff --git a/examples/basis.Be2.VDZ b/examples/basis.Be2.VDZ new file mode 100644 index 0000000..86f86ce --- /dev/null +++ b/examples/basis.Be2.VDZ @@ -0,0 +1,58 @@ +1 6 +S 8 1.00 + 2940.0000000 0.0006800 + 441.2000000 0.0052360 + 100.5000000 0.0266060 + 28.4300000 0.0999930 + 9.1690000 0.2697020 + 3.1960000 0.4514690 + 1.1590000 0.2950740 + 0.1811000 0.0125870 +S 8 1.00 + 2940.0000000 -0.0001230 + 441.2000000 -0.0009660 + 100.5000000 -0.0048310 + 28.4300000 -0.0193140 + 9.1690000 -0.0532800 + 3.1960000 -0.1207230 + 1.1590000 -0.1334350 + 0.1811000 0.5307670 +S 1 1.00 + 0.0589000 1.0000000 +P 3 1.00 + 3.6190000 0.0291110 + 0.7110000 0.1693650 + 0.1951000 0.5134580 +P 1 1.00 + 0.0601800 1.0000000 +D 1 1.00 + 0.2380000 1.0000000 +2 6 +S 8 1.00 + 2940.0000000 0.0006800 + 441.2000000 0.0052360 + 100.5000000 0.0266060 + 28.4300000 0.0999930 + 9.1690000 0.2697020 + 3.1960000 0.4514690 + 1.1590000 0.2950740 + 0.1811000 0.0125870 +S 8 1.00 + 2940.0000000 -0.0001230 + 441.2000000 -0.0009660 + 100.5000000 -0.0048310 + 28.4300000 -0.0193140 + 9.1690000 -0.0532800 + 3.1960000 -0.1207230 + 1.1590000 -0.1334350 + 0.1811000 0.5307670 +S 1 1.00 + 0.0589000 1.0000000 +P 3 1.00 + 3.6190000 0.0291110 + 0.7110000 0.1693650 + 0.1951000 0.5134580 +P 1 1.00 + 0.0601800 1.0000000 +D 1 1.00 + 0.2380000 1.0000000 diff --git a/examples/basis.He.VDZ.VDZ-RI b/examples/basis.He.VDZ.VDZ-RI new file mode 100644 index 0000000..3a6b560 --- /dev/null +++ b/examples/basis.He.VDZ.VDZ-RI @@ -0,0 +1,19 @@ +1 8 +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 +S 1 1.00 + 16.985710431 1.0000000 +S 1 1.00 + 3.5895822131 1.0000000 +S 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/basis.He.VTZ.VTZ-RI b/examples/basis.He.VTZ.VTZ-RI new file mode 100644 index 0000000..77cb0ce --- /dev/null +++ b/examples/basis.He.VTZ.VTZ-RI @@ -0,0 +1,40 @@ +1 17 +S 6 1.00 + 2.340000D+02 2.587000D-03 + 3.516000D+01 1.953300D-02 + 7.989000D+00 9.099800D-02 + 2.212000D+00 2.720500D-01 + 6.669000D-01 4.780650D-01 + 2.089000D-01 3.077370D-01 +S 1 1.00 + 6.669000D-01 1.000000D+00 +S 1 1.00 + 2.089000D-01 1.000000D+00 +P 1 1.00 + 3.044000D+00 1.000000D+00 +P 1 1.00 + 7.580000D-01 1.000000D+00 +D 1 1.00 + 1.965000D+00 1.0000000 +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.Li.VDZ b/examples/basis.Li.VDZ new file mode 100644 index 0000000..17fdf8c --- /dev/null +++ b/examples/basis.Li.VDZ @@ -0,0 +1,29 @@ +1 6 +S 8 1.00 + 1469.0000000 0.0007660 + 220.5000000 0.0058920 + 50.2600000 0.0296710 + 14.2400000 0.1091800 + 4.5810000 0.2827890 + 1.5800000 0.4531230 + 0.5640000 0.2747740 + 0.0734500 0.0097510 +S 8 1.00 + 1469.0000000 -0.0001200 + 220.5000000 -0.0009230 + 50.2600000 -0.0046890 + 14.2400000 -0.0176820 + 4.5810000 -0.0489020 + 1.5800000 -0.0960090 + 0.5640000 -0.1363800 + 0.0734500 0.5751020 +S 1 1.00 + 0.0280500 1.0000000 +P 3 1.00 + 1.5340000 0.0227840 + 0.2749000 0.1391070 + 0.0736200 0.5003750 +P 1 1.00 + 0.0240300 1.0000000 +D 1 1.00 + 0.1239000 1.0000000 diff --git a/examples/basis.LiF.VDZ b/examples/basis.LiF.VDZ new file mode 100644 index 0000000..29d2d98 --- /dev/null +++ b/examples/basis.LiF.VDZ @@ -0,0 +1,64 @@ +1 6 +S 9 1.00 + 1.469000D+03 7.660000D-04 + 2.205000D+02 5.892000D-03 + 5.026000D+01 2.967100D-02 + 1.424000D+01 1.091800D-01 + 4.581000D+00 2.827890D-01 + 1.580000D+00 4.531230D-01 + 5.640000D-01 2.747740D-01 + 7.345000D-02 9.751000D-03 + 2.805000D-02 -3.180000D-03 +S 9 1.00 + 1.469000D+03 -1.200000D-04 + 2.205000D+02 -9.230000D-04 + 5.026000D+01 -4.689000D-03 + 1.424000D+01 -1.768200D-02 + 4.581000D+00 -4.890200D-02 + 1.580000D+00 -9.600900D-02 + 5.640000D-01 -1.363800D-01 + 7.345000D-02 5.751020D-01 + 2.805000D-02 5.176610D-01 +S 1 1.00 + 2.805000D-02 1.000000D+00 +P 4 1.00 + 1.534000D+00 2.278400D-02 + 2.749000D-01 1.391070D-01 + 7.362000D-02 5.003750D-01 + 2.403000D-02 5.084740D-01 +P 1 1.00 + 2.403000D-02 1.000000D+00 +D 1 1.00 + 1.144000D-01 1.0000000 +2 6 +S 9 1.00 + 1.471000D+04 7.210000D-04 + 2.207000D+03 5.553000D-03 + 5.028000D+02 2.826700D-02 + 1.426000D+02 1.064440D-01 + 4.647000D+01 2.868140D-01 + 1.670000D+01 4.486410D-01 + 6.356000D+00 2.647610D-01 + 1.316000D+00 1.533300D-02 + 3.897000D-01 -2.332000D-03 +S 9 1.00 + 1.471000D+04 -1.650000D-04 + 2.207000D+03 -1.308000D-03 + 5.028000D+02 -6.495000D-03 + 1.426000D+02 -2.669100D-02 + 4.647000D+01 -7.369000D-02 + 1.670000D+01 -1.707760D-01 + 6.356000D+00 -1.123270D-01 + 1.316000D+00 5.628140D-01 + 3.897000D-01 5.687780D-01 +S 1 1.00 + 3.897000D-01 1.000000D+00 +P 4 1.00 + 2.267000D+01 4.487800D-02 + 4.977000D+00 2.357180D-01 + 1.347000D+00 5.085210D-01 + 3.471000D-01 4.581200D-01 +P 1 1.00 + 3.471000D-01 1.000000D+00 +D 1 1.00 + 1.640000D+00 1.0000000 diff --git a/examples/basis.LiH.AVDZ b/examples/basis.LiH.AVDZ new file mode 100644 index 0000000..b18e129 --- /dev/null +++ b/examples/basis.LiH.AVDZ @@ -0,0 +1,52 @@ +1 9 +S 9 1.00 + 1.469000D+03 7.660000D-04 + 2.205000D+02 5.892000D-03 + 5.026000D+01 2.967100D-02 + 1.424000D+01 1.091800D-01 + 4.581000D+00 2.827890D-01 + 1.580000D+00 4.531230D-01 + 5.640000D-01 2.747740D-01 + 7.345000D-02 9.751000D-03 + 2.805000D-02 -3.180000D-03 +S 9 1.00 + 1.469000D+03 -1.200000D-04 + 2.205000D+02 -9.230000D-04 + 5.026000D+01 -4.689000D-03 + 1.424000D+01 -1.768200D-02 + 4.581000D+00 -4.890200D-02 + 1.580000D+00 -9.600900D-02 + 5.640000D-01 -1.363800D-01 + 7.345000D-02 5.751020D-01 + 2.805000D-02 5.176610D-01 +S 1 1.00 + 2.805000D-02 1.000000D+00 +S 1 1.00 + 8.600000D-03 1.000000D+00 +P 4 1.00 + 1.534000D+00 2.278400D-02 + 2.749000D-01 1.391070D-01 + 7.362000D-02 5.003750D-01 + 2.403000D-02 5.084740D-01 +P 1 1.00 + 2.403000D-02 1.000000D+00 +P 1 1.00 + 5.800000D-03 1.000000D+00 +D 1 1.00 + 1.144000D-01 1.0000000 +D 1 1.00 + 7.330000D-02 1.000000D+00 +2 5 +S 4 1.00 + 1.301000D+01 1.968500D-02 + 1.962000D+00 1.379770D-01 + 4.446000D-01 4.781480D-01 + 1.220000D-01 5.012400D-01 +S 1 1.00 + 1.220000D-01 1.000000D+00 +S 1 1.00 + 0.0297400 1.0000000 +P 1 1.00 + 7.270000D-01 1.0000000 +P 1 1.00 + 0.1410000 1.0000000 diff --git a/examples/basis.N2.STO-3G b/examples/basis.N2.STO-3G new file mode 100644 index 0000000..b246175 --- /dev/null +++ b/examples/basis.N2.STO-3G @@ -0,0 +1,26 @@ +1 3 +S 3 1.00 + 0.9910616896D+02 0.1543289673D+00 + 0.1805231239D+02 0.5353281423D+00 + 0.4885660238D+01 0.4446345422D+00 +S 3 1.00 + 0.3780455879D+01 -0.9996722919D-01 + 0.8784966449D+00 0.3995128261D+00 + 0.2857143744D+00 0.7001154689D+00 +P 3 1.00 + 0.3780455879D+01 0.1559162750D+00 + 0.8784966449D+00 0.6076837186D+00 + 0.2857143744D+00 0.3919573931D+00 +2 3 +S 3 1.00 + 0.9910616896D+02 0.1543289673D+00 + 0.1805231239D+02 0.5353281423D+00 + 0.4885660238D+01 0.4446345422D+00 +S 3 1.00 + 0.3780455879D+01 -0.9996722919D-01 + 0.8784966449D+00 0.3995128261D+00 + 0.2857143744D+00 0.7001154689D+00 +P 3 1.00 + 0.3780455879D+01 0.1559162750D+00 + 0.8784966449D+00 0.6076837186D+00 + 0.2857143744D+00 0.3919573931D+00 diff --git a/examples/basis.Ne.VQZ b/examples/basis.Ne.VQZ new file mode 100644 index 0000000..20975c1 --- /dev/null +++ b/examples/basis.Ne.VQZ @@ -0,0 +1,58 @@ +1 15 +S 12 1.00 + 9.992000D+04 8.600000D-05 + 1.496000D+04 6.690000D-04 + 3.399000D+03 3.518000D-03 + 9.589000D+02 1.466700D-02 + 3.112000D+02 5.096200D-02 + 1.117000D+02 1.437440D-01 + 4.332000D+01 3.045620D-01 + 1.780000D+01 4.001050D-01 + 7.503000D+00 2.186440D-01 + 2.337000D+00 1.866400D-02 + 9.001000D-01 -2.167000D-03 + 3.301000D-01 9.510000D-04 +S 12 1.00 + 9.992000D+04 -2.000000D-05 + 1.496000D+04 -1.580000D-04 + 3.399000D+03 -8.240000D-04 + 9.589000D+02 -3.500000D-03 + 3.112000D+02 -1.223300D-02 + 1.117000D+02 -3.701700D-02 + 4.332000D+01 -8.611300D-02 + 1.780000D+01 -1.583810D-01 + 7.503000D+00 -1.142880D-01 + 2.337000D+00 2.981910D-01 + 9.001000D-01 5.857840D-01 + 3.301000D-01 2.724670D-01 +S 1 1.00 + 2.337000D+00 1.000000D+00 +S 1 1.00 + 9.001000D-01 1.000000D+00 +S 1 1.00 + 3.301000D-01 1.000000D+00 +P 6 1.00 + 9.968000D+01 6.566000D-03 + 2.315000D+01 4.597900D-02 + 7.108000D+00 1.734190D-01 + 2.441000D+00 3.645710D-01 + 8.339000D-01 4.381850D-01 + 2.662000D-01 2.416800D-01 +P 1 1.00 + 2.441000D+00 1.000000D+00 +P 1 1.00 + 8.339000D-01 1.000000D+00 +P 1 1.00 + 2.662000D-01 1.000000D+00 +D 1 1.00 + 6.471000D+00 1.000000D+00 +D 1 1.00 + 2.213000D+00 1.000000D+00 +D 1 1.00 + 7.470000D-01 1.000000D+00 +F 1 1.00 + 4.657000D+00 1.000000D+00 +F 1 1.00 + 1.524000D+00 1.000000D+00 +G 1 1.00 + 2.983000D+00 1.0000000D+00 diff --git a/examples/basis.Sp.Pl0 b/examples/basis.Sp.Pl0 new file mode 100644 index 0000000..3c3fc85 --- /dev/null +++ b/examples/basis.Sp.Pl0 @@ -0,0 +1,3 @@ +1 1 +S 1 1.00 + 1.0000000 1.0000000 diff --git a/examples/basis.Sp.Pl1 b/examples/basis.Sp.Pl1 new file mode 100644 index 0000000..34a7e0f --- /dev/null +++ b/examples/basis.Sp.Pl1 @@ -0,0 +1,5 @@ +1 2 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 diff --git a/examples/basis.Sp.Pl2 b/examples/basis.Sp.Pl2 new file mode 100644 index 0000000..6a46089 --- /dev/null +++ b/examples/basis.Sp.Pl2 @@ -0,0 +1,7 @@ +1 3 +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.Sp.Pl3 b/examples/basis.Sp.Pl3 new file mode 100644 index 0000000..34682a7 --- /dev/null +++ b/examples/basis.Sp.Pl3 @@ -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.Sp.Pl4 b/examples/basis.Sp.Pl4 new file mode 100644 index 0000000..efa2d49 --- /dev/null +++ b/examples/basis.Sp.Pl4 @@ -0,0 +1,11 @@ +1 5 +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.Sp.Pl5 b/examples/basis.Sp.Pl5 new file mode 100644 index 0000000..8e320c0 --- /dev/null +++ b/examples/basis.Sp.Pl5 @@ -0,0 +1,13 @@ +1 6 +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.Be2 b/examples/molecule.Be2 new file mode 100644 index 0000000..5e75a37 --- /dev/null +++ b/examples/molecule.Be2 @@ -0,0 +1,5 @@ +# nAt nEla nElb nCore nRyd + 2 2 2 0 0 +# Znuc x y z + Be 0. 0. 0. + Be 0. 0. 6 diff --git a/examples/molecule.Li b/examples/molecule.Li new file mode 100644 index 0000000..058d6dd --- /dev/null +++ b/examples/molecule.Li @@ -0,0 +1,4 @@ +# nAt nEla nElb nCore nRyd + 1 2 1 0 0 +# Znuc x y z + Li 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_18 b/examples/molecule.Sp_18 new file mode 100644 index 0000000..47f4e2a --- /dev/null +++ b/examples/molecule.Sp_18 @@ -0,0 +1,4 @@ +# nAt nEla nElb nCore nRyd + 1 3 3 0 0 +# Znuc x y z + X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_2 b/examples/molecule.Sp_2 new file mode 100644 index 0000000..41e84ba --- /dev/null +++ b/examples/molecule.Sp_2 @@ -0,0 +1,4 @@ +# nAt nEla nElb nCore nRyd + 1 1 1 0 0 +# Znuc x y z + X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_32 b/examples/molecule.Sp_32 new file mode 100644 index 0000000..bcef197 --- /dev/null +++ b/examples/molecule.Sp_32 @@ -0,0 +1,4 @@ +# nAt nEla nElb nCore nRyd + 1 4 4 0 0 +# Znuc x y z + X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_50 b/examples/molecule.Sp_50 new file mode 100644 index 0000000..50d0cf9 --- /dev/null +++ b/examples/molecule.Sp_50 @@ -0,0 +1,4 @@ +# nAt nEla nElb nCore nRyd + 1 5 5 0 0 +# Znuc x y z + X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_72 b/examples/molecule.Sp_72 new file mode 100644 index 0000000..ed469e0 --- /dev/null +++ b/examples/molecule.Sp_72 @@ -0,0 +1,4 @@ +# nAt nEla nElb nCore nRyd + 1 6 6 0 0 +# Znuc x y z + X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_8 b/examples/molecule.Sp_8 new file mode 100644 index 0000000..ad7d8c6 --- /dev/null +++ b/examples/molecule.Sp_8 @@ -0,0 +1,4 @@ +# nAt nEla nElb nCore nRyd + 1 2 2 0 0 +# Znuc x y z + X 0.0 0.0 0.0 diff --git a/examples/molecule.Sp_98 b/examples/molecule.Sp_98 new file mode 100644 index 0000000..e910a4d --- /dev/null +++ b/examples/molecule.Sp_98 @@ -0,0 +1,4 @@ +# nAt nEla nElb nCore nRyd + 1 7 7 0 0 +# Znuc x y z + X 0.0 0.0 0.0