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1.220000E-01 5.012400E-01 +S 1 +1 1.220000E-01 1.000000E+00 +P 1 +1 7.270000E-01 1.0000000 + diff --git a/examples/basis.SiH4.cc-pvtz b/examples/basis.SiH4.cc-pvtz new file mode 100644 index 0000000..db4c193 --- /dev/null +++ b/examples/basis.SiH4.cc-pvtz @@ -0,0 +1,133 @@ +1 12 +S 13 + 1 254900.0000000 0.625101E-04 + 2 38190.0000000 0.485553E-03 + 3 8690.0000000 0.254516E-02 + 4 2462.0000000 0.105866E-01 + 5 804.8000000 0.368787E-01 + 6 291.3000000 0.107479E+00 + 7 113.6000000 0.247936E+00 + 8 46.7500000 0.390927E+00 + 9 19.8200000 0.302026E+00 + 10 7.7080000 0.559236E-01 + 11 3.3400000 -0.402406E-02 + 12 1.4020000 0.258030E-02 + 13 0.2070000 0.607930E-03 +S 13 + 1 254900.0000000 -0.166370E-04 + 2 38190.0000000 -0.129310E-03 + 3 8690.0000000 -0.678828E-03 + 4 2462.0000000 -0.284117E-02 + 5 804.8000000 -0.100551E-01 + 6 291.3000000 -0.305774E-01 + 7 113.6000000 -0.777256E-01 + 8 46.7500000 -0.154236E+00 + 9 19.8200000 -0.180368E+00 + 10 7.7080000 0.798218E-01 + 11 3.3400000 0.547441E+00 + 12 1.4020000 0.480119E+00 + 13 0.2070000 -0.106996E-01 +S 13 + 1 254900.0000000 0.426257E-05 + 2 38190.0000000 0.331062E-04 + 3 8690.0000000 0.174015E-03 + 4 2462.0000000 0.727574E-03 + 5 804.8000000 0.258333E-02 + 6 291.3000000 0.786354E-02 + 7 113.6000000 0.202155E-01 + 8 46.7500000 0.407320E-01 + 9 19.8200000 0.499358E-01 + 10 7.7080000 -0.249396E-01 + 11 3.3400000 -0.190350E+00 + 12 1.4020000 -0.318350E+00 + 13 0.2070000 0.681180E+00 +S 1 + 1 0.4387000 1.0000000 +S 1 + 1 0.0794400 1.0000000 +P 7 + 1 481.5000000 0.192045E-02 + 2 113.9000000 0.153552E-01 + 3 36.2300000 0.713991E-01 + 4 13.3400000 0.213052E+00 + 5 5.2520000 0.390354E+00 + 6 2.1200000 0.393721E+00 + 7 0.2528000 0.395630E-02 +P 7 + 1 481.5000000 -0.405220E-03 + 2 113.9000000 -0.335896E-02 + 3 36.2300000 -0.152860E-01 + 4 13.3400000 -0.489218E-01 + 5 5.2520000 -0.855008E-01 + 6 2.1200000 -0.112137E+00 + 7 0.2528000 0.551919E+00 +P 1 + 1 0.8561000 1.0000000 +P 1 + 1 0.0788900 1.0000000 +D 1 + 1 0.1590000 1.0000000 +D 1 + 1 0.4810000 1.0000000 +F 1 + 1 0.3360000 1.0000000 +2 6 +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 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +D 1 + 1 1.0570000 1.0000000 +3 6 +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 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +D 1 + 1 1.0570000 1.0000000 +4 6 +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 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +D 1 + 1 1.0570000 1.0000000 +5 6 +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 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +D 1 + 1 1.0570000 1.0000000 diff --git a/examples/basis.butadiene.cc-pvdz b/examples/basis.butadiene.cc-pvdz new file mode 100644 index 0000000..43fde53 --- /dev/null +++ b/examples/basis.butadiene.cc-pvdz @@ -0,0 +1,172 @@ +1 6 +S 8 + 1 6665.0000000 0.0006920 + 2 1000.0000000 0.0053290 + 3 228.0000000 0.0270770 + 4 64.7100000 0.1017180 + 5 21.0600000 0.2747400 + 6 7.4950000 0.4485640 + 7 2.7970000 0.2850740 + 8 0.5215000 0.0152040 +S 8 + 1 6665.0000000 -0.0001460 + 2 1000.0000000 -0.0011540 + 3 228.0000000 -0.0057250 + 4 64.7100000 -0.0233120 + 5 21.0600000 -0.0639550 + 6 7.4950000 -0.1499810 + 7 2.7970000 -0.1272620 + 8 0.5215000 0.5445290 +S 1 + 1 0.1596000 1.0000000 +P 3 + 1 9.4390000 0.0381090 + 2 2.0020000 0.2094800 + 3 0.5456000 0.5085570 +P 1 + 1 0.1517000 1.0000000 +D 1 + 1 0.5500000 1.0000000 +2 6 +S 8 + 1 6665.0000000 0.0006920 + 2 1000.0000000 0.0053290 + 3 228.0000000 0.0270770 + 4 64.7100000 0.1017180 + 5 21.0600000 0.2747400 + 6 7.4950000 0.4485640 + 7 2.7970000 0.2850740 + 8 0.5215000 0.0152040 +S 8 + 1 6665.0000000 -0.0001460 + 2 1000.0000000 -0.0011540 + 3 228.0000000 -0.0057250 + 4 64.7100000 -0.0233120 + 5 21.0600000 -0.0639550 + 6 7.4950000 -0.1499810 + 7 2.7970000 -0.1272620 + 8 0.5215000 0.5445290 +S 1 + 1 0.1596000 1.0000000 +P 3 + 1 9.4390000 0.0381090 + 2 2.0020000 0.2094800 + 3 0.5456000 0.5085570 +P 1 + 1 0.1517000 1.0000000 +D 1 + 1 0.5500000 1.0000000 +3 6 +S 8 + 1 6665.0000000 0.0006920 + 2 1000.0000000 0.0053290 + 3 228.0000000 0.0270770 + 4 64.7100000 0.1017180 + 5 21.0600000 0.2747400 + 6 7.4950000 0.4485640 + 7 2.7970000 0.2850740 + 8 0.5215000 0.0152040 +S 8 + 1 6665.0000000 -0.0001460 + 2 1000.0000000 -0.0011540 + 3 228.0000000 -0.0057250 + 4 64.7100000 -0.0233120 + 5 21.0600000 -0.0639550 + 6 7.4950000 -0.1499810 + 7 2.7970000 -0.1272620 + 8 0.5215000 0.5445290 +S 1 + 1 0.1596000 1.0000000 +P 3 + 1 9.4390000 0.0381090 + 2 2.0020000 0.2094800 + 3 0.5456000 0.5085570 +P 1 + 1 0.1517000 1.0000000 +D 1 + 1 0.5500000 1.0000000 +4 6 +S 8 + 1 6665.0000000 0.0006920 + 2 1000.0000000 0.0053290 + 3 228.0000000 0.0270770 + 4 64.7100000 0.1017180 + 5 21.0600000 0.2747400 + 6 7.4950000 0.4485640 + 7 2.7970000 0.2850740 + 8 0.5215000 0.0152040 +S 8 + 1 6665.0000000 -0.0001460 + 2 1000.0000000 -0.0011540 + 3 228.0000000 -0.0057250 + 4 64.7100000 -0.0233120 + 5 21.0600000 -0.0639550 + 6 7.4950000 -0.1499810 + 7 2.7970000 -0.1272620 + 8 0.5215000 0.5445290 +S 1 + 1 0.1596000 1.0000000 +P 3 + 1 9.4390000 0.0381090 + 2 2.0020000 0.2094800 + 3 0.5456000 0.5085570 +P 1 + 1 0.1517000 1.0000000 +D 1 + 1 0.5500000 1.0000000 +5 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +P 1 + 1 0.7270000 1.0000000 +6 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +P 1 + 1 0.7270000 1.0000000 +7 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +P 1 + 1 0.7270000 1.0000000 +8 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +P 1 + 1 0.7270000 1.0000000 +9 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +P 1 + 1 0.7270000 1.0000000 +10 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +P 1 + 1 0.7270000 1.0000000 + + diff --git a/examples/molecule.CH2O b/examples/molecule.CH2O new file mode 100644 index 0000000..2ca4abd --- /dev/null +++ b/examples/molecule.CH2O @@ -0,0 +1,7 @@ +# nAt nEla nElb nCore nRyd + 4 8 8 0 0 +# Znuc x y z +C 0.00000000 0.00000000 -1.13947666 +O 0.00000000 0.00000000 1.14402883 +H 0.00000000 1.76627623 -2.23398653 +H 0.00000000 -1.76627623 -2.23398653 diff --git a/examples/molecule.CN3 b/examples/molecule.CN3 new file mode 100644 index 0000000..c238154 --- /dev/null +++ b/examples/molecule.CN3 @@ -0,0 +1,11 @@ +# nAt nEla nElb nCore nRyd + 8 9 9 0 0 +# Znuc x y z +C 0.00000000 0.00000000 0.80488833 +N 0.00000000 2.19423463 -0.33580561 +N 0.00000000 -2.19423463 -0.33580561 +H 0.00000000 0.00000000 2.84436959 +H 0.00000000 2.36978315 -2.23371976 +H 0.00000000 -2.36978315 -2.23371976 +H 0.00000000 3.79412648 0.69399206 +H 0.00000000 -3.79412648 0.69399206 diff --git a/examples/molecule.SiH4 b/examples/molecule.SiH4 new file mode 100644 index 0000000..ace9b1c --- /dev/null +++ b/examples/molecule.SiH4 @@ -0,0 +1,8 @@ +# nAt nEla nElb nCore nRyd + 5 9 9 0 0 +# Znuc x y z +Si 0.0 0.0 0.0 +H 1.614582 1.614582 1.614582 +H -1.614582 -1.614582 1.614582 +H -1.614582 1.614582 -1.614582 +H 1.614582 -1.614582 -1.614582 diff --git a/examples/molecule.butadiene b/examples/molecule.butadiene new file mode 100644 index 0000000..0c51e18 --- /dev/null +++ b/examples/molecule.butadiene @@ -0,0 +1,13 @@ +# nAt nEla nElb nCore nRyd + 10 15 15 0 0 +# Znuc x y z +C 1.14656244 0.00000000 0.75468820 +C -1.14656244 0.00000000 -0.75468820 +C 3.48132647 0.00000000 -0.22482805 +C -3.48132647 0.00000000 0.22482805 +H 0.90770978 0.00000000 2.78883925 +H -0.90770978 0.00000000 -2.78883925 +H 3.77525814 0.00000000 -2.24895470 +H -3.77525814 0.00000000 2.24895470 +H 5.13664967 0.00000000 0.96861890 +H -5.13664967 0.00000000 -0.96861890