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-pvqz b/examples/basis.Be++.aug-cc-pvqz new file mode 100644 index 0000000..d340e4f --- /dev/null +++ b/examples/basis.Be++.aug-cc-pvqz @@ -0,0 +1,61 @@ +1 20 +S 9 + 1 14630.0000000 0.0000920 + 2 2191.0000000 0.0007130 + 3 498.2000000 0.0037350 + 4 140.9000000 0.0154680 + 5 45.8600000 0.0528740 + 6 16.4700000 0.1456940 + 7 6.3190000 0.3026810 + 8 2.5350000 0.4049360 + 9 1.0350000 0.2223870 +S 9 + 1 14630.0000000 -0.0000170 + 2 2191.0000000 -0.0001300 + 3 498.2000000 -0.0006790 + 4 140.9000000 -0.0028570 + 5 45.8600000 -0.0098130 + 6 16.4700000 -0.0286090 + 7 6.3190000 -0.0637600 + 8 2.5350000 -0.1172310 + 9 1.0350000 -0.1212020 +S 1 + 1 0.2528000 1.0000000 +S 1 + 1 0.1052000 1.0000000 +S 1 + 1 0.0426100 1.0000000 +S 1 + 1 0.0143900 1.0000000 +P 3 + 1 14.0300000 0.0040990 + 2 3.1680000 0.0256260 + 3 0.9024000 0.1037680 +P 1 + 1 0.3036000 1.0000000 +P 1 + 1 0.1130000 1.0000000 +P 1 + 1 0.0428600 1.0000000 +P 1 + 1 0.0065000 1.0000000 +D 1 + 1 1.0720000 1.0000000 +D 1 + 1 0.4410000 1.0000000 +D 1 + 1 0.1811000 1.0000000 +D 1 + 1 0.0554000 1.0000000 +F 1 + 1 0.4810000 1.0000000 +F 1 + 1 0.2550000 1.0000000 +F 1 + 1 0.0930000 1.0000000 +G 1 + 1 0.4150000 1.0000000 +G 1 + 1 0.1834000 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-pvdz b/examples/basis.Be++.cc-pvdz new file mode 100644 index 0000000..1ea2746 --- /dev/null +++ b/examples/basis.Be++.cc-pvdz @@ -0,0 +1,30 @@ +1 6 +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 +P 3 + 1 3.6190000 0.0291110 + 2 0.7110000 0.1693650 + 3 0.1951000 0.5134580 +P 1 + 1 0.0601800 1.0000000 +D 1 + 1 0.2380000 1.0000000 + diff --git a/examples/basis.Be.aug-cc-pvqz b/examples/basis.Be.aug-cc-pvqz new file mode 100644 index 0000000..d340e4f --- /dev/null +++ b/examples/basis.Be.aug-cc-pvqz @@ -0,0 +1,61 @@ +1 20 +S 9 + 1 14630.0000000 0.0000920 + 2 2191.0000000 0.0007130 + 3 498.2000000 0.0037350 + 4 140.9000000 0.0154680 + 5 45.8600000 0.0528740 + 6 16.4700000 0.1456940 + 7 6.3190000 0.3026810 + 8 2.5350000 0.4049360 + 9 1.0350000 0.2223870 +S 9 + 1 14630.0000000 -0.0000170 + 2 2191.0000000 -0.0001300 + 3 498.2000000 -0.0006790 + 4 140.9000000 -0.0028570 + 5 45.8600000 -0.0098130 + 6 16.4700000 -0.0286090 + 7 6.3190000 -0.0637600 + 8 2.5350000 -0.1172310 + 9 1.0350000 -0.1212020 +S 1 + 1 0.2528000 1.0000000 +S 1 + 1 0.1052000 1.0000000 +S 1 + 1 0.0426100 1.0000000 +S 1 + 1 0.0143900 1.0000000 +P 3 + 1 14.0300000 0.0040990 + 2 3.1680000 0.0256260 + 3 0.9024000 0.1037680 +P 1 + 1 0.3036000 1.0000000 +P 1 + 1 0.1130000 1.0000000 +P 1 + 1 0.0428600 1.0000000 +P 1 + 1 0.0065000 1.0000000 +D 1 + 1 1.0720000 1.0000000 +D 1 + 1 0.4410000 1.0000000 +D 1 + 1 0.1811000 1.0000000 +D 1 + 1 0.0554000 1.0000000 +F 1 + 1 0.4810000 1.0000000 +F 1 + 1 0.2550000 1.0000000 +F 1 + 1 0.0930000 1.0000000 +G 1 + 1 0.4150000 1.0000000 +G 1 + 1 0.1834000 1.0000000 + + diff --git a/examples/basis.H2.aug-cc-pv5z b/examples/basis.H2.aug-cc-pv5z new file mode 100644 index 0000000..b94d74d --- /dev/null +++ b/examples/basis.H2.aug-cc-pv5z @@ -0,0 +1,89 @@ +1 20 +S 4 + 1 402.0000000 0.0002790 + 2 60.2400000 0.0021650 + 3 13.7300000 0.0112010 + 4 3.9050000 0.0448780 +S 1 + 1 1.2830000 1.0000000 +S 1 + 1 0.4655000 1.0000000 +S 1 + 1 0.1811000 1.0000000 +S 1 + 1 0.0727900 1.0000000 +S 1 + 1 0.0207000 1.0000000 +P 1 + 1 4.5160000 1.0000000 +P 1 + 1 1.7120000 1.0000000 +P 1 + 1 0.6490000 1.0000000 +P 1 + 1 0.2460000 1.0000000 +P 1 + 1 0.0744000 1.0000000 +D 1 + 1 2.9500000 1.0000000 +D 1 + 1 1.2060000 1.0000000 +D 1 + 1 0.4930000 1.0000000 +D 1 + 1 0.1560000 1.0000000 +F 1 + 1 2.5060000 1.0000000 +F 1 + 1 0.8750000 1.0000000 +F 1 + 1 0.2740000 1.0000000 +G 1 + 1 2.3580000 1.0000000 +G 1 + 1 0.5430000 1.0000000 +2 20 +S 4 + 1 402.0000000 0.0002790 + 2 60.2400000 0.0021650 + 3 13.7300000 0.0112010 + 4 3.9050000 0.0448780 +S 1 + 1 1.2830000 1.0000000 +S 1 + 1 0.4655000 1.0000000 +S 1 + 1 0.1811000 1.0000000 +S 1 + 1 0.0727900 1.0000000 +S 1 + 1 0.0207000 1.0000000 +P 1 + 1 4.5160000 1.0000000 +P 1 + 1 1.7120000 1.0000000 +P 1 + 1 0.6490000 1.0000000 +P 1 + 1 0.2460000 1.0000000 +P 1 + 1 0.0744000 1.0000000 +D 1 + 1 2.9500000 1.0000000 +D 1 + 1 1.2060000 1.0000000 +D 1 + 1 0.4930000 1.0000000 +D 1 + 1 0.1560000 1.0000000 +F 1 + 1 2.5060000 1.0000000 +F 1 + 1 0.8750000 1.0000000 +F 1 + 1 0.2740000 1.0000000 +G 1 + 1 2.3580000 1.0000000 +G 1 + 1 0.5430000 1.0000000 + diff --git a/examples/basis.H2.aug-cc-pvdz b/examples/basis.H2.aug-cc-pvdz new file mode 100644 index 0000000..a1f7a8d --- /dev/null +++ b/examples/basis.H2.aug-cc-pvdz @@ -0,0 +1,27 @@ +1 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 +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.H2.aug-cc-pvqz b/examples/basis.H2.aug-cc-pvqz new file mode 100644 index 0000000..1ce59ba --- /dev/null +++ b/examples/basis.H2.aug-cc-pvqz @@ -0,0 +1,62 @@ +1 14 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 +S 1 + 1 0.7977000 1.0000000 +S 1 + 1 0.2581000 1.0000000 +S 1 + 1 0.0898900 1.0000000 +S 1 + 1 0.0236300 1.0000000 +P 1 + 1 2.2920000 1.0000000 +P 1 + 1 0.8380000 1.0000000 +P 1 + 1 0.2920000 1.0000000 +P 1 + 1 0.0848000 1.0000000 +D 1 + 1 2.0620000 1.0000000 +D 1 + 1 0.6620000 1.0000000 +D 1 + 1 0.1900000 1.0000000 +F 1 + 1 1.3970000 1.0000000 +F 1 + 1 0.3600000 1.0000000 +2 14 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 +S 1 + 1 0.7977000 1.0000000 +S 1 + 1 0.2581000 1.0000000 +S 1 + 1 0.0898900 1.0000000 +S 1 + 1 0.0236300 1.0000000 +P 1 + 1 2.2920000 1.0000000 +P 1 + 1 0.8380000 1.0000000 +P 1 + 1 0.2920000 1.0000000 +P 1 + 1 0.0848000 1.0000000 +D 1 + 1 2.0620000 1.0000000 +D 1 + 1 0.6620000 1.0000000 +D 1 + 1 0.1900000 1.0000000 +F 1 + 1 1.3970000 1.0000000 +F 1 + 1 0.3600000 1.0000000 diff --git a/examples/basis.H2.aug-cc-pvtz b/examples/basis.H2.aug-cc-pvtz new file mode 100644 index 0000000..dc1936c --- /dev/null +++ b/examples/basis.H2.aug-cc-pvtz @@ -0,0 +1,43 @@ +1 9 +S 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 +S 1 + 1 0.3258000 1.0000000 +S 1 + 1 0.1027000 1.0000000 +S 1 + 1 0.0252600 1.0000000 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +P 1 + 1 0.1020000 1.0000000 +D 1 + 1 1.0570000 1.0000000 +D 1 + 1 0.2470000 1.0000000 +2 9 +S 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 +S 1 + 1 0.3258000 1.0000000 +S 1 + 1 0.1027000 1.0000000 +S 1 + 1 0.0252600 1.0000000 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +P 1 + 1 0.1020000 1.0000000 +D 1 + 1 1.0570000 1.0000000 +D 1 + 1 0.2470000 1.0000000 + diff --git a/examples/basis.H2.aug-mcc-pv8z b/examples/basis.H2.aug-mcc-pv8z new file mode 100644 index 0000000..f40bdc0 --- /dev/null +++ b/examples/basis.H2.aug-mcc-pv8z @@ -0,0 +1,207 @@ +1 44 +S 15 +1 13940.8000000 0.00000301 +2 3471.4300000 0.00000544 +3 1903.1800000 0.00001785 +4 623.2860000 0.00007195 +5 290.3600000 0.00012055 +6 126.5850000 0.00052527 +7 44.6955000 0.00201384 +8 16.0038000 0.00687086 +9 6.0805600 0.02095415 +10 2.4762200 0.05614039 +11 1.0757100 0.13038113 +12 0.4896820 0.25186989 +13 0.2297860 0.35225121 +14 0.1099655 0.26587036 +15 0.0523230 0.05787678 +S 1 +1 6.0805600 1.0000000 +S 1 +1 2.4762200 1.0000000 +S 1 +1 1.0757100 1.0000000 +S 1 +1 0.4896820 1.0000000 +S 1 +1 0.2297860 1.0000000 +S 1 +1 0.1099655 1.0000000 +S 1 +1 0.0523230 1.0000000 +S 1 +1 0.0137700 1.0000000 +P 1 +1 17.3691000 1.0000000 +P 1 +1 7.9252700 1.0000000 +P 1 +1 3.6161900 1.0000000 +P 1 +1 1.6500200 1.0000000 +P 1 +1 0.7528800 1.0000000 +P 1 +1 0.3435300 1.0000000 +P 1 +1 0.1567500 1.0000000 +P 1 +1 0.0528300 1.0000000 +D 1 +1 8.7070200 1.0000000 +D 1 +1 4.4505600 1.0000000 +D 1 +1 2.2748800 1.0000000 +D 1 +1 1.1628000 1.0000000 +D 1 +1 0.5943600 1.0000000 +D 1 +1 0.3038000 1.0000000 +D 1 +1 0.1044300 1.0000000 +F 1 +1 10.6097000 1.0000000 +F 1 +1 5.2422900 1.0000000 +F 1 +1 2.5902400 1.0000000 +F 1 +1 1.2798500 1.0000000 +F 1 +1 0.6323800 1.0000000 +F 1 +1 0.2108200 1.0000000 +G 1 +1 5.8235900 1.0000000 +G 1 +1 3.0535100 1.0000000 +G 1 +1 1.6010500 1.0000000 +G 1 +1 0.8394900 1.0000000 +G 1 +1 0.2933900 1.0000000 +H 1 +1 5.9887600 1.0000000 +H 1 +1 2.9543500 1.0000000 +H 1 +1 1.4574300 1.0000000 +H 1 +1 0.4894600 1.0000000 +I 1 +1 4.0598700 1.0000000 +I 1 +1 1.6950300 1.0000000 +I 1 +1 0.6178700 1.0000000 +J 1 +1 4.1600000 1.0000000 +J 1 +1 1.0170000 1.0000000 +2 44 +S 15 +1 13940.8000000 0.00000301 +2 3471.4300000 0.00000544 +3 1903.1800000 0.00001785 +4 623.2860000 0.00007195 +5 290.3600000 0.00012055 +6 126.5850000 0.00052527 +7 44.6955000 0.00201384 +8 16.0038000 0.00687086 +9 6.0805600 0.02095415 +10 2.4762200 0.05614039 +11 1.0757100 0.13038113 +12 0.4896820 0.25186989 +13 0.2297860 0.35225121 +14 0.1099655 0.26587036 +15 0.0523230 0.05787678 +S 1 +1 6.0805600 1.0000000 +S 1 +1 2.4762200 1.0000000 +S 1 +1 1.0757100 1.0000000 +S 1 +1 0.4896820 1.0000000 +S 1 +1 0.2297860 1.0000000 +S 1 +1 0.1099655 1.0000000 +S 1 +1 0.0523230 1.0000000 +S 1 +1 0.0137700 1.0000000 +P 1 +1 17.3691000 1.0000000 +P 1 +1 7.9252700 1.0000000 +P 1 +1 3.6161900 1.0000000 +P 1 +1 1.6500200 1.0000000 +P 1 +1 0.7528800 1.0000000 +P 1 +1 0.3435300 1.0000000 +P 1 +1 0.1567500 1.0000000 +P 1 +1 0.0528300 1.0000000 +D 1 +1 8.7070200 1.0000000 +D 1 +1 4.4505600 1.0000000 +D 1 +1 2.2748800 1.0000000 +D 1 +1 1.1628000 1.0000000 +D 1 +1 0.5943600 1.0000000 +D 1 +1 0.3038000 1.0000000 +D 1 +1 0.1044300 1.0000000 +F 1 +1 10.6097000 1.0000000 +F 1 +1 5.2422900 1.0000000 +F 1 +1 2.5902400 1.0000000 +F 1 +1 1.2798500 1.0000000 +F 1 +1 0.6323800 1.0000000 +F 1 +1 0.2108200 1.0000000 +G 1 +1 5.8235900 1.0000000 +G 1 +1 3.0535100 1.0000000 +G 1 +1 1.6010500 1.0000000 +G 1 +1 0.8394900 1.0000000 +G 1 +1 0.2933900 1.0000000 +H 1 +1 5.9887600 1.0000000 +H 1 +1 2.9543500 1.0000000 +H 1 +1 1.4574300 1.0000000 +H 1 +1 0.4894600 1.0000000 +I 1 +1 4.0598700 1.0000000 +I 1 +1 1.6950300 1.0000000 +I 1 +1 0.6178700 1.0000000 +J 1 +1 4.1600000 1.0000000 +J 1 +1 1.0170000 1.0000000 + diff --git a/examples/basis.HNO++.6-31+g_star b/examples/basis.HNO++.6-31+g_star new file mode 100644 index 0000000..27a32e2 --- /dev/null +++ b/examples/basis.HNO++.6-31+g_star @@ -0,0 +1,59 @@ +1 2 +S 3 + 1 18.7311370 0.03349460 + 2 2.8253937 0.23472695 + 3 0.6401217 0.81375733 +S 1 + 1 0.1612778 1.0000000 +2 8 +S 6 + 1 4173.5110000 0.0018348 + 2 627.4579000 0.0139950 + 3 142.9021000 0.0685870 + 4 40.2343300 0.2322410 + 5 12.8202100 0.4690700 + 6 4.3904370 0.3604550 +S 3 + 1 11.6263580 -0.1149610 + 2 2.7162800 -0.1691180 + 3 0.7722180 1.1458520 +P 3 + 1 11.6263580 0.0675800 + 2 2.7162800 0.3239070 + 3 0.7722180 0.7408950 +S 1 + 1 0.2120313 1.0000000 +P 1 + 1 0.2120313 1.0000000 +S 1 + 1 0.0639000 1.0000000 +P 1 + 1 0.0639000 1.0000000 +D 1 + 1 0.8000000 1.0000000 +3 8 +S 6 + 1 5484.6717000 0.0018311 + 2 825.2349500 0.0139501 + 3 188.0469600 0.0684451 + 4 52.9645000 0.2327143 + 5 16.8975700 0.4701930 + 6 5.7996353 0.3585209 +S 3 + 1 15.5396160 -0.1107775 + 2 3.5999336 -0.1480263 + 3 1.0137618 1.1307670 +P 3 + 1 15.5396160 0.0708743 + 2 3.5999336 0.3397528 + 3 1.0137618 0.7271586 +S 1 + 1 0.2700058 1.0000000 +P 1 + 1 0.2700058 1.0000000 +S 1 + 1 0.0845000 1.0000000 +P 1 + 1 0.0845000 1.0000000 +D 1 + 1 0.8000000 1.0000000 diff --git a/examples/basis.HNO.6-31+g_star b/examples/basis.HNO.6-31+g_star new file mode 100644 index 0000000..27a32e2 --- /dev/null +++ b/examples/basis.HNO.6-31+g_star @@ -0,0 +1,59 @@ +1 2 +S 3 + 1 18.7311370 0.03349460 + 2 2.8253937 0.23472695 + 3 0.6401217 0.81375733 +S 1 + 1 0.1612778 1.0000000 +2 8 +S 6 + 1 4173.5110000 0.0018348 + 2 627.4579000 0.0139950 + 3 142.9021000 0.0685870 + 4 40.2343300 0.2322410 + 5 12.8202100 0.4690700 + 6 4.3904370 0.3604550 +S 3 + 1 11.6263580 -0.1149610 + 2 2.7162800 -0.1691180 + 3 0.7722180 1.1458520 +P 3 + 1 11.6263580 0.0675800 + 2 2.7162800 0.3239070 + 3 0.7722180 0.7408950 +S 1 + 1 0.2120313 1.0000000 +P 1 + 1 0.2120313 1.0000000 +S 1 + 1 0.0639000 1.0000000 +P 1 + 1 0.0639000 1.0000000 +D 1 + 1 0.8000000 1.0000000 +3 8 +S 6 + 1 5484.6717000 0.0018311 + 2 825.2349500 0.0139501 + 3 188.0469600 0.0684451 + 4 52.9645000 0.2327143 + 5 16.8975700 0.4701930 + 6 5.7996353 0.3585209 +S 3 + 1 15.5396160 -0.1107775 + 2 3.5999336 -0.1480263 + 3 1.0137618 1.1307670 +P 3 + 1 15.5396160 0.0708743 + 2 3.5999336 0.3397528 + 3 1.0137618 0.7271586 +S 1 + 1 0.2700058 1.0000000 +P 1 + 1 0.2700058 1.0000000 +S 1 + 1 0.0845000 1.0000000 +P 1 + 1 0.0845000 1.0000000 +D 1 + 1 0.8000000 1.0000000 diff --git a/examples/basis.HNO.aug-cc-pvdz b/examples/basis.HNO.aug-cc-pvdz new file mode 100644 index 0000000..7d8f45c --- /dev/null +++ b/examples/basis.HNO.aug-cc-pvdz @@ -0,0 +1,83 @@ +1 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 +2 9 +S 8 + 1 9046.0000000 0.0007000 + 2 1357.0000000 0.0053890 + 3 309.3000000 0.0274060 + 4 87.7300000 0.1032070 + 5 28.5600000 0.2787230 + 6 10.2100000 0.4485400 + 7 3.8380000 0.2782380 + 8 0.7466000 0.0154400 +S 8 + 1 9046.0000000 -0.0001530 + 2 1357.0000000 -0.0012080 + 3 309.3000000 -0.0059920 + 4 87.7300000 -0.0245440 + 5 28.5600000 -0.0674590 + 6 10.2100000 -0.1580780 + 7 3.8380000 -0.1218310 + 8 0.7466000 0.5490030 +S 1 + 1 0.2248000 1.0000000 +S 1 + 1 0.0612400 1.0000000 +P 3 + 1 13.5500000 0.0399190 + 2 2.9170000 0.2171690 + 3 0.7973000 0.5103190 +P 1 + 1 0.2185000 1.0000000 +P 1 + 1 0.0561100 1.0000000 +D 1 + 1 0.8170000 1.0000000 +D 1 + 1 0.2300000 1.0000000 +3 9 +S 8 + 1 11720.0000000 0.0007100 + 2 1759.0000000 0.0054700 + 3 400.8000000 0.0278370 + 4 113.7000000 0.1048000 + 5 37.0300000 0.2830620 + 6 13.2700000 0.4487190 + 7 5.0250000 0.2709520 + 8 1.0130000 0.0154580 +S 8 + 1 11720.0000000 -0.0001600 + 2 1759.0000000 -0.0012630 + 3 400.8000000 -0.0062670 + 4 113.7000000 -0.0257160 + 5 37.0300000 -0.0709240 + 6 13.2700000 -0.1654110 + 7 5.0250000 -0.1169550 + 8 1.0130000 0.5573680 +S 1 + 1 0.3023000 1.0000000 +S 1 + 1 0.0789600 1.0000000 +P 3 + 1 17.7000000 0.0430180 + 2 3.8540000 0.2289130 + 3 1.0460000 0.5087280 +P 1 + 1 0.2753000 1.0000000 +P 1 + 1 0.0685600 1.0000000 +D 1 + 1 1.1850000 1.0000000 +D 1 + 1 0.3320000 1.0000000 diff --git a/examples/basis.HNO.aug-cc-pvtz b/examples/basis.HNO.aug-cc-pvtz new file mode 100644 index 0000000..d6dc11f --- /dev/null +++ b/examples/basis.HNO.aug-cc-pvtz @@ -0,0 +1,111 @@ +1 9 +S 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 +S 1 + 1 0.3258000 1.0000000 +S 1 + 1 0.1027000 1.0000000 +S 1 + 1 0.0252600 1.0000000 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +P 1 + 1 0.1020000 1.0000000 +D 1 + 1 1.0570000 1.0000000 +D 1 + 1 0.2470000 1.0000000 +2 14 +S 8 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 +S 8 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 +S 1 + 1 1.2930000 1.0000000 +S 1 + 1 0.1787000 1.0000000 +S 1 + 1 0.0576000 1.0000000 +P 3 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 +P 1 + 1 0.5550000 1.0000000 +P 1 + 1 0.1725000 1.0000000 +P 1 + 1 0.0491000 1.0000000 +D 1 + 1 1.6540000 1.0000000 +D 1 + 1 0.4690000 1.0000000 +D 1 + 1 0.1510000 1.0000000 +F 1 + 1 1.0930000 1.0000000 +F 1 + 1 0.3640000 1.0000000 +3 14 +S 8 + 1 15330.0000000 0.0005080 + 2 2299.0000000 0.0039290 + 3 522.4000000 0.0202430 + 4 147.3000000 0.0791810 + 5 47.5500000 0.2306870 + 6 16.7600000 0.4331180 + 7 6.2070000 0.3502600 + 8 0.6882000 -0.0081540 +S 8 + 1 15330.0000000 -0.0001150 + 2 2299.0000000 -0.0008950 + 3 522.4000000 -0.0046360 + 4 147.3000000 -0.0187240 + 5 47.5500000 -0.0584630 + 6 16.7600000 -0.1364630 + 7 6.2070000 -0.1757400 + 8 0.6882000 0.6034180 +S 1 + 1 1.7520000 1.0000000 +S 1 + 1 0.2384000 1.0000000 +S 1 + 1 0.0737600 1.0000000 +P 3 + 1 34.4600000 0.0159280 + 2 7.7490000 0.0997400 + 3 2.2800000 0.3104920 +P 1 + 1 0.7156000 1.0000000 +P 1 + 1 0.2140000 1.0000000 +P 1 + 1 0.0597400 1.0000000 +D 1 + 1 2.3140000 1.0000000 +D 1 + 1 0.6450000 1.0000000 +D 1 + 1 0.2140000 1.0000000 +F 1 + 1 1.4280000 1.0000000 +F 1 + 1 0.5000000 1.0000000 diff --git a/examples/basis.He.aug-cc-pv5z b/examples/basis.He.aug-cc-pv5z new file mode 100644 index 0000000..d5ae6db --- /dev/null +++ b/examples/basis.He.aug-cc-pv5z @@ -0,0 +1,45 @@ +1 20 +S 4 + 1 1145.0000000 0.0003590 + 2 171.7000000 0.0027710 + 3 39.0700000 0.0142510 + 4 11.0400000 0.0555660 +S 1 + 1 3.5660000 1.0000000 +S 1 + 1 1.2400000 1.0000000 +S 1 + 1 0.4473000 1.0000000 +S 1 + 1 0.1640000 1.0000000 +S 1 + 1 0.0466400 1.0000000 +P 1 + 1 10.1530000 1.0000000 +P 1 + 1 3.6270000 1.0000000 +P 1 + 1 1.2960000 1.0000000 +P 1 + 1 0.4630000 1.0000000 +P 1 + 1 0.1400000 1.0000000 +D 1 + 1 7.6660000 1.0000000 +D 1 + 1 2.6470000 1.0000000 +D 1 + 1 0.9140000 1.0000000 +D 1 + 1 0.2892000 1.0000000 +F 1 + 1 5.4110000 1.0000000 +F 1 + 1 1.7070000 1.0000000 +F 1 + 1 0.5345000 1.0000000 +G 1 + 1 3.4300000 1.0000000 +G 1 + 1 0.7899000 1.0000000 + diff --git a/examples/basis.He.aug-cc-pvdz b/examples/basis.He.aug-cc-pvdz new file mode 100644 index 0000000..cb76c23 --- /dev/null +++ b/examples/basis.He.aug-cc-pvdz @@ -0,0 +1,14 @@ +1 5 +S 3 + 1 38.3600000 0.0238090 + 2 5.7700000 0.1548910 + 3 1.2400000 0.4699870 +S 1 + 1 0.2976000 1.0000000 +S 1 + 1 0.0725500 1.0000000 +P 1 + 1 1.2750000 1.0000000 +P 1 + 1 0.2473000 1.0000000 + diff --git a/examples/basis.He.aug-cc-pvqz b/examples/basis.He.aug-cc-pvqz new file mode 100644 index 0000000..d9bfd7a --- /dev/null +++ b/examples/basis.He.aug-cc-pvqz @@ -0,0 +1,33 @@ +1 14 +S 4 + 1 528.5000000 0.0009400 + 2 79.3100000 0.0072140 + 3 18.0500000 0.0359750 + 4 5.0850000 0.1277820 +S 1 + 1 1.6090000 1.0000000 +S 1 + 1 0.5363000 1.0000000 +S 1 + 1 0.1833000 1.0000000 +S 1 + 1 0.0481900 1.0000000 +P 1 + 1 5.9940000 1.0000000 +P 1 + 1 1.7450000 1.0000000 +P 1 + 1 0.5600000 1.0000000 +P 1 + 1 0.1626000 1.0000000 +D 1 + 1 4.2990000 1.0000000 +D 1 + 1 1.2230000 1.0000000 +D 1 + 1 0.3510000 1.0000000 +F 1 + 1 2.6800000 1.0000000 +F 1 + 1 0.6906000 1.0000000 + diff --git a/examples/basis.He.aug-cc-pvtz b/examples/basis.He.aug-cc-pvtz new file mode 100644 index 0000000..1e6d894 --- /dev/null +++ b/examples/basis.He.aug-cc-pvtz @@ -0,0 +1,24 @@ +1 9 +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 +S 1 + 1 0.0513800 1.0000000 +P 1 + 1 3.0440000 1.0000000 +P 1 + 1 0.7580000 1.0000000 +P 1 + 1 0.1993000 1.0000000 +D 1 + 1 1.9650000 1.0000000 +D 1 + 1 0.4592000 1.0000000 + + diff --git a/examples/basis.He.cc-pv5z b/examples/basis.He.cc-pv5z new file mode 100644 index 0000000..45b5ddd --- /dev/null +++ b/examples/basis.He.cc-pv5z @@ -0,0 +1,35 @@ +1 15 +S 4 + 1 1145.0000000 0.0003590 + 2 171.7000000 0.0027710 + 3 39.0700000 0.0142510 + 4 11.0400000 0.0555660 +S 1 + 1 3.5660000 1.0000000 +S 1 + 1 1.2400000 1.0000000 +S 1 + 1 0.4473000 1.0000000 +S 1 + 1 0.1640000 1.0000000 +P 1 + 1 10.1530000 1.0000000 +P 1 + 1 3.6270000 1.0000000 +P 1 + 1 1.2960000 1.0000000 +P 1 + 1 0.4630000 1.0000000 +D 1 + 1 7.6660000 1.0000000 +D 1 + 1 2.6470000 1.0000000 +D 1 + 1 0.9140000 1.0000000 +F 1 + 1 5.4110000 1.0000000 +F 1 + 1 1.7070000 1.0000000 +G 1 + 1 3.4300000 1.0000000 + diff --git a/examples/basis.He.cc-pvqz b/examples/basis.He.cc-pvqz new file mode 100644 index 0000000..cd6cb22 --- /dev/null +++ b/examples/basis.He.cc-pvqz @@ -0,0 +1,25 @@ +1 10 +S 4 + 1 528.5000000 0.0009400 + 2 79.3100000 0.0072140 + 3 18.0500000 0.0359750 + 4 5.0850000 0.1277820 +S 1 + 1 1.6090000 1.0000000 +S 1 + 1 0.5363000 1.0000000 +S 1 + 1 0.1833000 1.0000000 +P 1 + 1 5.9940000 1.0000000 +P 1 + 1 1.7450000 1.0000000 +P 1 + 1 0.5600000 1.0000000 +D 1 + 1 4.2990000 1.0000000 +D 1 + 1 1.2230000 1.0000000 +F 1 + 1 2.6800000 1.0000000 + diff --git a/examples/basis.He.d-aug-cc-pv5z b/examples/basis.He.d-aug-cc-pv5z new file mode 100644 index 0000000..2b68cb3 --- /dev/null +++ b/examples/basis.He.d-aug-cc-pv5z @@ -0,0 +1,54 @@ +1 25 +S 4 + 1 1145.0000000 0.0003590 + 2 171.7000000 0.0027710 + 3 39.0700000 0.0142510 + 4 11.0400000 0.0555660 +S 1 + 1 3.5660000 1.0000000 +S 1 + 1 1.2400000 1.0000000 +S 1 + 1 0.4473000 1.0000000 +S 1 + 1 0.1640000 1.0000000 +S 1 + 1 0.0466400 1.0000000 +S 1 + 1 0.0133000 1.0000000 +P 1 + 1 10.1530000 1.0000000 +P 1 + 1 3.6270000 1.0000000 +P 1 + 1 1.2960000 1.0000000 +P 1 + 1 0.4630000 1.0000000 +P 1 + 1 0.1400000 1.0000000 +P 1 + 1 0.0423000 1.0000000 +D 1 + 1 7.6660000 1.0000000 +D 1 + 1 2.6470000 1.0000000 +D 1 + 1 0.9140000 1.0000000 +D 1 + 1 0.2892000 1.0000000 +D 1 + 1 0.0915000 1.0000000 +F 1 + 1 5.4110000 1.0000000 +F 1 + 1 1.7070000 1.0000000 +F 1 + 1 0.5345000 1.0000000 +F 1 + 1 0.1670000 1.0000000 +G 1 + 1 3.4300000 1.0000000 +G 1 + 1 0.7899000 1.0000000 +G 1 + 1 0.1820000 1.0000000 diff --git a/examples/basis.He.d-aug-cc-pvdz b/examples/basis.He.d-aug-cc-pvdz new file mode 100644 index 0000000..ea1c823 --- /dev/null +++ b/examples/basis.He.d-aug-cc-pvdz @@ -0,0 +1,18 @@ +1 7 +S 3 + 1 38.3600000 0.0238090 + 2 5.7700000 0.1548910 + 3 1.2400000 0.4699870 +S 1 + 1 0.2976000 1.0000000 +S 1 + 1 0.0725500 1.0000000 +S 1 + 1 0.0177000 1.0000000 +P 1 + 1 1.2750000 1.0000000 +P 1 + 1 0.2473000 1.0000000 +P 1 + 1 0.0480000 1.0000000 + diff --git a/examples/basis.He.d-aug-cc-pvqz b/examples/basis.He.d-aug-cc-pvqz new file mode 100644 index 0000000..ea08631 --- /dev/null +++ b/examples/basis.He.d-aug-cc-pvqz @@ -0,0 +1,41 @@ +1 18 +S 4 + 1 528.5000000 0.0009400 + 2 79.3100000 0.0072140 + 3 18.0500000 0.0359750 + 4 5.0850000 0.1277820 +S 1 + 1 1.6090000 1.0000000 +S 1 + 1 0.5363000 1.0000000 +S 1 + 1 0.1833000 1.0000000 +S 1 + 1 0.0481900 1.0000000 +S 1 + 1 0.0127000 1.0000000 +P 1 + 1 5.9940000 1.0000000 +P 1 + 1 1.7450000 1.0000000 +P 1 + 1 0.5600000 1.0000000 +P 1 + 1 0.1626000 1.0000000 +P 1 + 1 0.0472000 1.0000000 +D 1 + 1 4.2990000 1.0000000 +D 1 + 1 1.2230000 1.0000000 +D 1 + 1 0.3510000 1.0000000 +D 1 + 1 0.1010000 1.0000000 +F 1 + 1 2.6800000 1.0000000 +F 1 + 1 0.6906000 1.0000000 +F 1 + 1 0.1780000 1.0000000 + diff --git a/examples/basis.He.d-aug-cc-pvtz b/examples/basis.He.d-aug-cc-pvtz new file mode 100644 index 0000000..5bcd38c --- /dev/null +++ b/examples/basis.He.d-aug-cc-pvtz @@ -0,0 +1,29 @@ +1 12 +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 +S 1 + 1 0.0513800 1.0000000 +S 1 + 1 0.0126000 1.0000000 +P 1 + 1 3.0440000 1.0000000 +P 1 + 1 0.7580000 1.0000000 +P 1 + 1 0.1993000 1.0000000 +P 1 + 1 0.0524000 1.0000000 +D 1 + 1 1.9650000 1.0000000 +D 1 + 1 0.4592000 1.0000000 +D 1 + 1 0.1070000 1.0000000 + diff --git a/examples/basis.LiF.aug-cc-pvdz b/examples/basis.LiF.aug-cc-pvdz new file mode 100644 index 0000000..b100079 --- /dev/null +++ b/examples/basis.LiF.aug-cc-pvdz @@ -0,0 +1,70 @@ +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 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.Ne.cc-pvdz b/examples/basis.Ne.cc-pvdz new file mode 100644 index 0000000..f19a2d0 --- /dev/null +++ b/examples/basis.Ne.cc-pvdz @@ -0,0 +1,30 @@ +1 6 +S 8 + 1 17880.0000000 0.0007380 + 2 2683.0000000 0.0056770 + 3 611.5000000 0.0288830 + 4 173.5000000 0.1085400 + 5 56.6400000 0.2909070 + 6 20.4200000 0.4483240 + 7 7.8100000 0.2580260 + 8 1.6530000 0.0150630 +S 8 + 1 17880.0000000 -0.0001720 + 2 2683.0000000 -0.0013570 + 3 611.5000000 -0.0067370 + 4 173.5000000 -0.0276630 + 5 56.6400000 -0.0762080 + 6 20.4200000 -0.1752270 + 7 7.8100000 -0.1070380 + 8 1.6530000 0.5670500 +S 1 + 1 0.4869000 1.0000000 +P 3 + 1 28.3900000 0.0460870 + 2 6.2700000 0.2401810 + 3 1.6950000 0.5087440 +P 1 + 1 0.4317000 1.0000000 +D 1 + 1 2.2020000 1.0000000 + diff --git a/examples/basis.Ne.cc-pvqz b/examples/basis.Ne.cc-pvqz new file mode 100644 index 0000000..b2d41e0 --- /dev/null +++ b/examples/basis.Ne.cc-pvqz @@ -0,0 +1,51 @@ +1 15 +S 9 + 1 99920.0000000 0.0000860 + 2 14960.0000000 0.0006690 + 3 3399.0000000 0.0035180 + 4 958.9000000 0.0146670 + 5 311.2000000 0.0509620 + 6 111.7000000 0.1437440 + 7 43.3200000 0.3045620 + 8 17.8000000 0.4001050 + 9 7.5030000 0.2186440 +S 9 + 1 99920.0000000 -0.0000200 + 2 14960.0000000 -0.0001580 + 3 3399.0000000 -0.0008240 + 4 958.9000000 -0.0035000 + 5 311.2000000 -0.0122330 + 6 111.7000000 -0.0370170 + 7 43.3200000 -0.0861130 + 8 17.8000000 -0.1583810 + 9 7.5030000 -0.1142880 +S 1 + 1 2.3370000 1.0000000 +S 1 + 1 0.9001000 1.0000000 +S 1 + 1 0.3301000 1.0000000 +P 3 + 1 99.6800000 0.0065660 + 2 23.1500000 0.0459790 + 3 7.1080000 0.1734190 +P 1 + 1 2.4410000 1.0000000 +P 1 + 1 0.8339000 1.0000000 +P 1 + 1 0.2662000 1.0000000 +D 1 + 1 6.4710000 1.0000000 +D 1 + 1 2.2130000 1.0000000 +D 1 + 1 0.7470000 1.0000000 +F 1 + 1 4.6570000 1.0000000 +F 1 + 1 1.5240000 1.0000000 +G 1 + 1 2.9830000 1.0000000 + + diff --git a/examples/molecule.Be++ b/examples/molecule.Be++ new file mode 100644 index 0000000..55f6b0e --- /dev/null +++ b/examples/molecule.Be++ @@ -0,0 +1,4 @@ +# nAt nEla nElb nCore nRyd + 1 1 1 0 0 +# Znuc x y z + Be 0.0 0.0 0.0 diff --git a/examples/molecule.HNO b/examples/molecule.HNO new file mode 100644 index 0000000..634523f --- /dev/null +++ b/examples/molecule.HNO @@ -0,0 +1,6 @@ +# nAt nEla nElb nCore nRyd + 3 8 8 0 0 +# Znuc x y z +H 1.18163475 0.00000000 -1.17386890 +N -0.44776863 0.00000000 -0.03589263 +O 0.21099695 0.00000000 2.15462460 diff --git a/examples/molecule.HNO++ b/examples/molecule.HNO++ new file mode 100644 index 0000000..3c43c72 --- /dev/null +++ b/examples/molecule.HNO++ @@ -0,0 +1,6 @@ +# nAt nEla nElb nCore nRyd + 3 7 7 0 0 +# Znuc x y z +H 1.18163475 0.00000000 -1.17386890 +N -0.44776863 0.00000000 -0.03589263 +O 0.21099695 0.00000000 2.15462460