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Pierre-Francois Loos 2020-04-23 23:14:14 +02:00
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S 3
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105
examples/basis.SiH4.cc-pvdz Normal file
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@ -0,0 +1,105 @@
1 8
S 12
1 7.886000E+04 2.704430E-04
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P 8
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P 1
1 8.768000E-02 1.000000E+00
D 1
1 2.750000E-01 1.0000000
2 3
S 4
1 1.301000E+01 1.968500E-02
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S 1
1 1.220000E-01 1.000000E+00
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1 7.270000E-01 1.0000000
3 3
S 4
1 1.301000E+01 1.968500E-02
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S 1
1 1.220000E-01 1.000000E+00
P 1
1 7.270000E-01 1.0000000
4 3
S 4
1 1.301000E+01 1.968500E-02
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S 1
1 1.220000E-01 1.000000E+00
P 1
1 7.270000E-01 1.0000000
5 3
S 4
1 1.301000E+01 1.968500E-02
2 1.962000E+00 1.379770E-01
3 4.446000E-01 4.781480E-01
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1 1.220000E-01 1.000000E+00
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1 7.270000E-01 1.0000000

133
examples/basis.SiH4.cc-pvtz Normal file
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@ -0,0 +1,133 @@
1 12
S 13
1 254900.0000000 0.625101E-04
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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
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S 13
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5 804.8000000 -0.100551E-01
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7 113.6000000 -0.777256E-01
8 46.7500000 -0.154236E+00
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S 13
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12 1.4020000 -0.318350E+00
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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
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6 2.1200000 0.393721E+00
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P 7
1 481.5000000 -0.405220E-03
2 113.9000000 -0.335896E-02
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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
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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
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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

172
examples/basis.butadiene.cc-pvdz Normal file
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@ -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
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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
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S 8
1 6665.0000000 -0.0001460
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S 1
1 0.1596000 1.0000000
P 3
1 9.4390000 0.0381090
2 2.0020000 0.2094800
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P 1
1 0.1517000 1.0000000
D 1
1 0.5500000 1.0000000
3 6
S 8
1 6665.0000000 0.0006920
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S 8
1 6665.0000000 -0.0001460
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1 0.1596000 1.0000000
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1 9.4390000 0.0381090
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1 0.1517000 1.0000000
D 1
1 0.5500000 1.0000000
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S 8
1 6665.0000000 0.0006920
2 1000.0000000 0.0053290
3 228.0000000 0.0270770
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3 228.0000000 -0.0057250
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6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
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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
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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
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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
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1 0.7270000 1.0000000
10 3
S 3
1 13.0100000 0.0196850
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1 0.1220000 1.0000000
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1 0.7270000 1.0000000

7
examples/molecule.CH2O Normal file
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@ -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

11
examples/molecule.CN3 Normal file
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@ -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

8
examples/molecule.SiH4 Normal file
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@ -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

13
examples/molecule.butadiene Normal file
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@ -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